Research Explorer

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Researcher

Dimitri Van Neck

Publications & Research Data

Awards & Distinctions

204 Results

2025

Singlet geminal wavefunctions

Paul A. JohnsonJean-David MoissetMarianne GrattonÉmile BarilMarc-Antoine PlourdeMathis LefebvreMarianne KerleauxPaul W. AyersPatrick Cassam-ChenaïStijn De Baerdemacker et al.

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

2024

Geminal theory within the seniority formalism and bi-variational principle

Stijn De BaerdemackerDimitri Van Neck

Bookchapter in Novel treatments of strong correlations

2022

Bivariational principle for an antisymmetrized product of nonorthogonal geminals appropriate for strong electron correlation

Paul A. JohnsonPaul W. AyersStijn De BaerdemackerPeter A. LimacherDimitri Van Neck

U Journal Article in COMPUTATIONAL AND THEORETICAL CHEMISTRY

Uncovering Clar's aromatic pi-sextet rule in the Hubbard model using Maximum Probability Domain Partitions

Daria Van HendeLaurent LemmensStijn De BaerdemackerDimitri Van NeckPatrick BultinckGuillaume Acke

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

2020

Richardson-Gaudin mean-field for strong correlation in quantum chemistry

Paul A. JohnsonCharles-Emile FecteauFrederic BerthiaumeSamuel CloutierLaurie CarrierMarianne GrattonPatrick BultinckStijn De BaerdemackerDimitri Van NeckPeter Limacher et al.

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Tree tensor networks in quantum chemistry

Klaas GunstDimitri Van NeckFrank Verstraete

2019

Three-legged tree tensor networks with SU(2) and molecular point group symmetry

Klaas GunstFrank VerstraeteDimitri Van Neck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2018

Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions : the influence of three-index N-representability conditions

Diego R AlcobaAlicia TorreLuis LainGustavo E MassaccesiOfelia B OnaEduardo M HonoreWard PoelmansDimitri Van NeckPatrick BultinckStijn De Baerdemacker

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Method for making 2-electron response reduced density matrices approximately N-representable

Caitlin LanssensPaul W AyersDimitri Van NeckStijn De BaerdemackerKlaas GunstPatrick Bultinck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Richardson-Gaudin models and broken integrability

Pieter ClaeysDimitri Van NeckStijn De Baerdemacker

T3NS : three-legged tree tensor network states

Klaas GunstFrank VerstraeteSebastian WoutersÖrs LegezaDimitri Van Neck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2017

Block product density matrix embedding theory for strongly correlated spin systems

Klaas GunstSebastian WoutersStijn De BaerdemackerDimitri Van Neck

A1 Journal Article in PHYSICAL REVIEW B

Inner products in integrable Richardson-Gaudin models

Pieter ClaeysStijn De BaerdemackerDimitri Van Neck

A1 Journal Article in SCIPOST PHYSICS

Strategies for extending geminal-based wavefunctions : open shells and beyond

Paul A JohnsonPeter A LimacherTaewon D KimMichael RicherRamon Alain Miranda-QuintanaFarnaz Heidar ZadehPaul W AyersPatrick BultinckStijn De BaerdemackerDimitri Van Neck

A1 Journal Article in COMPUTATIONAL AND THEORETICAL CHEMISTRY

Variational method for integrability-breaking Richardson-Gaudin models

Pieter ClaeysJean-Sébastien CauxDimitri Van NeckStijn De Baerdemacker

A1 Journal Article in PHYSICAL REVIEW B

2016

Atom and bond Fukui functions and matrices : a Hirshfeld-I atoms-in-molecule approach

Ofelia B OñaOlivier De ClercqDiego R AlcobaAlicia TorreLuis LainDimitri Van NeckPatrick Bultinck

A1 Journal Article in CHEMPHYSCHEM

Constrained CI calculations to investigate charge transfer and the effects of the integer nature of the electron

Mario Van RaemdonckStijn De BaerdemackerGuillaume AckeFrank De ProftDimitri Van NeckPatrick Bultinck

DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes

Sebastian WoutersVeronique Van SpeybroeckDimitri Van Neck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Glide of dislocations in < 1 1 1 >{321} slip system: an atomistic study

D TerentyevAlexander BakaevDimitri Van NeckEE Zhurkin

A1 Journal Article in PHILOSOPHICAL MAGAZINE

Maximum probability domains for Hubbard models

Guillaume AckeStijn De BaerdemackerPieter ClaeysMario Van RaemdonckWard PoelmansDimitri Van NeckPatrick Bultinck

A1 Journal Article in MOLECULAR PHYSICS

Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods

Diego R AlcobaAlicia TorreLuis LainGustavo E MassaccesiOfelia B OñaPaul W AyersMario Van RaemdonckPatrick BultinckDimitri Van Neck

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

Read-Green resonances in a topological superconductor coupled to a bath

Pieter ClaeysStijn De BaerdemackerDimitri Van Neck

A1 Journal Article in PHYSICAL REVIEW B

Seniority as a tool for truncating configuration interaction wave functions, and constructing pair Hamiltonians

Mario Van RaemdonckPatrick BultinckDimitri Van NeckStijn De BaerdemackerFrank De Proft

2015

CheMPS2 : improved DMRG-SCF routine and correlation functions

Sebastian WoutersWard PoelmansStijn De BaerdemackerPaul W AyersDimitri Van Neck

A1 Journal Article in COMPUTER PHYSICS COMMUNICATIONS

Eigenvalue-based determinants for scalar products and form factors in Richardson-Gaudin integrable models coupled to a bosonic mode

Pieter ClaeysStijn De BaerdemackerMario Van RaemdonckDimitri Van Neck

A1 Journal Article in JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL

Eigenvalue-based method and form-factor determinant representations for integrable XXZ Richardson-Gaudin models

Pieter ClaeysStijn De BaerdemackerMario Van RaemdonckDimitri Van Neck

A1 Journal Article in PHYSICAL REVIEW B

Energetic stability of solute-carbon-vacancy complexes in bcc iron

Alexander BakaevDmitry TerentyevEvgeny E ZhurkinDimitri Van Neck

A1 Journal Article in NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

N-representability conditions on the three-particle density matrix constrained to wave functions of the DOCI class

Dimitri Van Neck

Normal mode analysis of macromolecular systems with the mobile block Hessian method

An GhyselsVeronique Van SpeybroeckDimitri Van NeckBR BrooksMichel Waroquier

Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions

Mario Van RaemdonckDiego R AlcobaWard PoelmansStijn De BaerdemackerAlicia TorreLuis LainGustavo E MassaccesiDimitri Van NeckPatrick Bultinck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

PPV polymerization through the Gilch route: diradical character of monomers

JD NikolicSebastian WoutersJ RomanovaA ShimizuB ChampagneT JunkersD VanderzandeDimitri Van NeckMichel WaroquierVeronique Van Speybroeck et al.

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

The Dicke model as the contraction limit of a pseudo-deformed Richardson-Gaudin model

Pieter ClaeysStijn De BaerdemackerMario Van RaemdonckDimitri Van Neck

Variational determination of the two-particle density matrix : the case of doubly-occupied space

Ward PoelmansDimitri Van NeckPatrick Bultinck

Variational optimization of the second-order density matrix corresponding to a seniority-zero configuration interaction wave function

Ward PoelmansMario Van RaemdonckBrecht VerstichelStijn De BaerdemackerAlicia TorreLuis LainGustavo E MassaccesiDiego R AlcobaPatrick BultinckDimitri Van Neck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2014

A hybrid configuration interaction treatment based on seniority number and excitation schemes

Diego R AlcobaAlicia TorreLuis LainOfelia B OñaPablo CapuzziMario Van RaemdonckPatrick BultinckDimitri Van Neck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

A mechanistic investigation of the manganese-salen epoxidation

Thomas BogaertsAndy Van Yperen-De DeyneSebastian WoutersDimitri Van NeckPascal Van Der VoortVeronique Van Speybroeck

Accurate variational electronic structure calculations with the density matrix renormalization group

Sebastian WoutersDimitri Van NeckHenri Verschelde

Assessing the quality of new quantum chemical methods by comparison with Full CI exchange-correlation holes

Guillaume AckeHelen van AggelenPaul W AyersDimitri Van NeckPatrick BultinckCarlos Cardenas

CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

Sebastian WoutersWard PoelmansPaul W AyersDimitri Van Neck

A1 Journal Article in COMPUTER PHYSICS COMMUNICATIONS

Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

Sebastian WoutersThomas BogaertsPascal Van Der VoortVeronique Van SpeybroeckDimitri Van Neck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Dislocation mechanism of deuterium retention in tungsten under plasma implantation

VI DubinkoP GrigorevAlexander BakaevD TerentyevGuido Van OostF GaoDimitri Van NeckEE Zhurkin

A1 Journal Article in JOURNAL OF PHYSICS-CONDENSED MATTER

DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

Sebastian WoutersThomas BogaertsPascal Van Der VoortVeronique Van SpeybroeckDimitri Van Neck

Efficient description of strongly correlated electrons with mean-field cost

Katharina BoguslawskiPaweł TecmerPaul W AyersPatrick BultinckStijn De BaerdemackerDimitri Van Neck

A1 Journal Article in PHYSICAL REVIEW B

Exact solution of the p(x) + ip(y) pairing Hamiltonian by deforming the pairing algebra

Mario Van RaemdonckStijn De BaerdemackerDimitri Van Neck

A1 Journal Article in PHYSICAL REVIEW B

Exploring the phase diagram of the px + ipy pairing Hamiltonian by linking the eigenstates to associated bosonic states.

Mario Van RaemdonckStijn De BaerdemackerDimitri Van Neck

Interaction of carbon-vacancy complex with minor alloying elements of ferritic steels

Alexander BakaevD TerentyevX HeEE ZhurkinDimitri Van Neck

A1 Journal Article in JOURNAL OF NUCLEAR MATERIALS

Interaction of minor alloying elements of high-Cr ferritic steels with lattice defects: an ab initio study

Alexander BakaevD TerentyevGiovanni BonnyTPC KlaverP OlssonDimitri Van Neck

A1 Journal Article in JOURNAL OF NUCLEAR MATERIALS

Linear response theory for the density matrix renormalization group: efficient algorithms for strongly correlated excited states

Naoki NakataniSebastian WoutersDimitri Van NeckGarnet Kin-Lic Chan

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Many-body central force potentials for tungsten

Giovanni BonnyD TerentyevAlexander BakaevPetr GrigorevDimitri Van Neck

A1 Journal Article in MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Model wavefunction forms to describe strong correlation in quantum chemistry

Paul JohnsonPaul WA AyersDimitri Van NeckPatrick Bultinck

Nonvariational orbital optimization techniques for the AP1roG wave function

Katharina BoguslawskiPawel TecmerPatrick BultinckStijn De BaerdemackerDimitri Van NeckPaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Probing pairing correlations in Sn isotopes using Richardson-Gaudin integrability

Stijn De BaerdemackerVeerle HellemansRianne van den BergJean-Sébastien CauxKristiaan HeydeMario Van RaemdonckDimitri Van NeckPaul A Johnson

Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal

Katharina BoguslawskiPawel TecmerPeter A LimacherPaul JohnsonPaul W AyersPatrick BultinckStijn De BaerdemackerDimitri Van Neck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Projector quantum Monte Carlo with matrix product states

Brecht VerstichelSebastian WoutersDimitri Van NeckGarnet K-L Chan

Projector quantum Monte Carlo with matrix product states

Sebastian WoutersBrecht VerstichelDimitri Van NeckGarnet Kin-Lic Chan

A1 Journal Article in PHYSICAL REVIEW B

Radiation effects in structural steels for nuclear applications: an atomistic study

Alexander BakaevDimitri Van NeckGuido Van OostDmitry Terentyev

Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals

Peter A LimacherPaul W AyersPaul JohnsonStijn De BaerdemackerDimitri Van NeckPatrick Bultinck

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Synergetic effects of Mn and Si in the interaction with point defects in bcc Fe

Alexander BakaevA TerentyevX HeDimitri Van Neck

A1 Journal Article in JOURNAL OF NUCLEAR MATERIALS

The density matrix renormalization group for ab initio quantum chemistry

Sebastian WoutersDimitri Van Neck

A1 Journal Article in EUROPEAN PHYSICAL JOURNAL D

The influence of orbital rotation on the energy of closed-shell wavefunctions

Peter A LimacherTaewon D KimPaul W AyersPaul JohnsonStijn De BaerdemackerDimitri Van NeckPatrick Bultinck

A1 Journal Article in MOLECULAR PHYSICS

Unraveling the mechanism of the manganese-salen epoxidation

Thomas BogaertsAndy Van Yperen-De DeyneSebastian WoutersDimitri Van NeckPascal Van Der VoortVeronique Van Speybroeck

Variational optimization of the 2DM: approaching three-index accuracy using extended cluster constraints

Brecht VerstichelWard PoelmansStijn De BaerdemackerSebastian WoutersDimitri Van Neck

A1 Journal Article in EUROPEAN PHYSICAL JOURNAL B

2013

A new mean-field method suitable for strongly correlated electrons : computationally facile antisymmetric products of nonorthogonal geminals

Peter A LimacherPaul W AyersPaul JohnsonStijn De BaerdemackerDimitri Van NeckPatrick Bultinck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals

Paul JohnsonPaul W AyersPeter A LimacherStijn De BaerdemackerDimitri Van NeckPatrick Bultinck

A1 Journal Article in COMPUTATIONAL AND THEORETICAL CHEMISTRY

Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices

Helen van AggelenBrecht VerstichelGuillaume AckeMatthias DegrootePatrick BultinckPaul W AyersDimitri Van Neck

A1 Journal Article in COMPUTATIONAL AND THEORETICAL CHEMISTRY

Extensive v2DM study of the one-dimensional Hubbard model for large lattice sizes : exploiting translational invariance and parity

Brecht VerstichelHelen van AggelenWard PoelmansSebastian WoutersDimitri Van Neck

A1 Journal Article in COMPUTATIONAL AND THEORETICAL CHEMISTRY

On the thermal stability of late blooming phases in reactor pressure vessel steels: an atomistic study

G BonnyD TerentyevAlexander BakaevEE ZhurkinM HouDimitri Van NeckL Malerba

A1 Journal Article in JOURNAL OF NUCLEAR MATERIALS

Perturbations on the superconducting state of metallic nanoparticles: influence of geometry and impurities

Mario Van RaemdonckStijn De BaerdemackerDimitri Van Neck

A1 Journal Article in EUROPEAN PHYSICAL JOURNAL D

Richardson-Gaudin integrable systems (and beyond) for strongly correlated quantum many-body systems

Stijn De BaerdemackerPaul W AyersPatrick BultinckPaul A JohnsonPeter A LimacherDimitri Van NeckMario Van Raemdonck

The sharp-G N-representability condition

Paul A JohnsonPaul W AyersBrecht VerstichelDimitri Van NeckHelen van Aggelen

A1 Journal Article in COMPUTATIONAL AND THEORETICAL CHEMISTRY

Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods

Sebastian WoutersNaoki NakataniDimitri Van NeckGarnet Kin-Lic Chan

A1 Journal Article in PHYSICAL REVIEW B

Variational determination of the two-particle reduced density matrix on the GPU

Ward PoelmansBrecht VerstichelDimitri Van NeckPatrick Bultinck

2012

A Khon-Sham-like model for the l-body reduced density matrix from a strongly-correlated reference

PA JohnsonPW AyersStijn De BaerdemackerDimitri Van NeckPatrick Bultinck

Accuracy of the Faddeev random phase approximation for light atoms

C BarbieriDimitri Van NeckMatthias Degroote

A1 Journal Article in PHYSICAL REVIEW A

Considerations on describing non-singlet spin states in variational second order density matrix methods

Helen van AggelenBrecht VerstichelPatrick BultinckDimitri Van NeckPaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Faddeev random phase approximation applied to molecules

Matthias DegrooteDimitri Van Neck

Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods

Patrick BultinckDimitri Van NeckGuillaume AckePaul W Ayers

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations

Sebastian WoutersPeter A LimacherDimitri Van NeckPaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Matrix product states and their uses in quantum chemistry

Sebastian WoutersPeter A LimacherDimitri Van NeckPaul W Ayers

On the thermal stability of vacancy-carbon complexes in alpha iron

D TerentyevG BonnyAlexander BakaevDimitri Van Neck

A1 Journal Article in JOURNAL OF PHYSICS-CONDENSED MATTER

Perturbations on the superconducting state of metallic nanoparticles: a canonical Richardson-Gaudin approach

Mario Van RaemdonckStijn De BaerdemackerDimitri Van Neck

Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method

Jose Andres Cedillo OrtizDimitri Van NeckPatrick Bultinck

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Diederik VanfleterenDimitri Van NeckPatrick BultinckPaul W AyersMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

The Fukui matrix : Fukui functions exposed!

Patrick BultinckGuillaume AckeDorien ClarisseDimitri Van NeckPaul W Ayers

Three particles constraint as linear inequalities in v2DM optimization

Ward PoelmansBrecht VerstichelDimitri Van Neck

Variational density study of the one-dimensional Hubbard model : the need for three-particle constraints

Brecht VerstichelHelen van AggelenWard PoelmansDimitri Van Neck

Variational determination of the two-particle density matrix as a quantum many-body technique

Brecht VerstichelDimitri Van NeckPatrick Bultinck

Variational optimization of second order density matrices: the past, the present and the future

Helen van AggelenBrecht VerstichelPatrick BultinckDimitri Van NeckPaul W Ayers

Variational two-particle density matrix calculation for the Hubbard model below half filling using spin-adapted lifting conditions

Brecht VerstichelHelen van AggelenWard PoelmansDimitri Van Neck

A1 Journal Article in PHYSICAL REVIEW LETTERS

2011

A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix

Brecht VerstichelHelen van AggelenDimitri Van NeckPatrick BultinckStijn De Baerdemacker

A1 Journal Article in COMPUTER PHYSICS COMMUNICATIONS

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

Dieter GhillemijnPatrick BultinckDimitri Van NeckPaul W. Ayers

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Atomic velocity projection method: a new analysis method for vibrational spectra in terms of internal coordinates for a better understanding of zeolite nanogrowth

Marc Van HouteghemToon VerstraelenDimitri Van NeckChristine KirschhockJohan A MartensMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Efficient calculation of QM/MM frequencies with the mobile block hessian

An GhyselsH Lee III WoodcockJoseph D LarkinBenjamin T MillerYihan ShaoJing KongDimitri Van NeckVeronique Van SpeybroeckMichel WaroquierBernard R Brooks

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Faddeev random phase approximation for molecules

Matthias DegrooteDimitri Van NeckCarlo Barbieri

Faddeev random phase approximation for molecules

Matthias DegrooteDimitri Van NeckCarlo Barbieri

A1 Journal Article in COMPUTER PHYSICS COMMUNICATIONS

Faddeev random-phase approximation for molecules

Matthias DegrooteDimitri Van NeckCarlo Barbieri

A1 Journal Article in PHYSICAL REVIEW A

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

Diederik VanfleterenDieter GhillemijnDimitri Van NeckPatrick BultinckMichel WaroquierPaul W Ayers

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Nonstandard N-representability constraints and their application to chemical and physical systems

Dimitri Van NeckBrecht VerstichelHelen van AggelenPatrick BultinckPaul W Ayers

The Atom-In-Molecule concept from a density-matrix perspective

Diederik VanfleterenDimitri Van NeckPatrick Bultinck

The significance of parameters in charge equilibration models

Toon VerstraelenPatrick BultinckVeronique Van SpeybroeckPW AyersDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Variational density matrix optimization using semidefinite programming

Brecht VerstichelHelen van AggelenDimitri Van NeckPaul W AyersPatrick Bultinck

A1 Journal Article in COMPUTER PHYSICS COMMUNICATIONS

Variational optimization of second order density matrices for electronic structure calculation

Helen van AggelenPatrick BultinckDimitri Van Neck

Variational second order density matrix study of F3- : importance of subspace constraints for size-consistency

Helen van AggelenBrecht VerstichelPatrick BultinckDimitri Van NeckPaul W AyersDavid L Cooper

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

2010

(Is there) chemistry in momentum space

Patrick BultinckDieter GhillemijnJelle VandenbusscheDimitri Van NeckRamon Carbo-Dorca Carre

A new variational, information theory based atoms in molecules method

Dieter GhillemijnDimitri Van NeckPaul AyersPatrick Bultinck

Chemical verification of variational second-order density matrix based potential energy surfaces for the N-2 isoelectronic series

Helen van AggelenBrecht VerstichelPatrick BultinckDimitri Van NeckPaul W AyersDavid L Cooper

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Chemical verification of variationally optimized second order density matrices

Helen van AggelenBrecht VerstichelPatrick BultinckDimitri Van NeckPaul W AyersDavid L Cooper

Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Diederik VanfleterenDimitri Van NeckPatrick BultinckPW AyersMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Comparative study of various normal mode analysis techniques based on partial Hessians

An GhyselsVeronique Van SpeybroeckEwald PauwelsSaron CatakBernard R BrooksDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Efficient calculation of QM/MM frequencies with the Mobile Block Hessian

An GhyselsH Lee WoodcockYihan ShaoBernard R BrooksDimitri Van NeckVeronique Van SpeybroeckMichel Waroquier

Electron penetration into the nucleus and its effect on the quadrupole interaction

Katrin KochKlaus KoepernikDimitri Van NeckHelge RosnerStefaan Cottenier

Electron penetration into the nucleus and its effect on the quadrupole interaction

Katrin KochKlaus KoepernikDimitri Van NeckHelge RosnerStefaan Cottenier

A1 Journal Article in PHYSICAL REVIEW A

Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Diederik VanfleterenDimitri Van NeckPatrick BultinckPaul W AyersMichel Waroquier

Nonlocal extension of the dispersive optical model to describe data below the Fermi energy

WH DickhoffDimitri Van NeckSJ WaldeckerRJ CharityLG Sobotka

A1 Journal Article in PHYSICAL REVIEW C

Partitioning of the molecular density matrix over atoms and bonds

Diederik VanfleterenDimitri Van NeckPatrick BultinckPaul W AyersMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Subsystem constraints in variational second order density matrix optimization : curing the dissociative behavior

Brecht VerstichelHelen van AggelenDimitri Van NeckPaul W AyersPatrick Bultinck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

2009

Ab-initio Green's Functions Calculations of Atoms

C. BarbieriDimitri Van Neck

Chemical implications of variational second-order density matrix theory : study of diatomic molecules along the potential energy curve

Helen van AggelenBrecht VerstichelPaul W. AyersPatrick BultinckDavid L. CooperDimitri Van Neck

Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

Patrick BultinckDavid L. CooperDimitri Van Neck

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dissociation curves from variational second order density matrices : an Atoms in Molecules perspective

Patrick BultinckHelen van AggelenBrecht VerstichelDimitri Van NeckPaul W. Ayers

Early stages of alpha-alpha(') phase separation in Fe-Cr alloys : an atomistic study

Giovanni BonnyDmitry TerentyevLorenzo MalerbaDimitri Van Neck

A1 Journal Article in PHYSICAL REVIEW B

Exact ionization potentials from wavefunction asymptotics : the extended Koopmans' theorem, revisited

Diederik VanfleterenDimitri Van NeckPaul W AyersRobert C MorrisonPatrick Bultinck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms

Helen van AggelenPatrick BultinckBrecht VerstichelDimitri Van NeckPaul W. Ayers

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules

An GhyselsVeronique Van SpeybroeckEwald PauwelsDimitri Van NeckBernard R. BrooksMichel Waroquier

A1 Journal Article in Journal of Chemical Theory and Computation

Normal mode analysis of macromolecular systems with the Mobile Block Hessian method

An GhyselsVeronique Van SpeybroeckDimitri Van NeckBernard R. R. BrooksMichel Waroquier

Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method

An GhyselsLee H. WoodcockYihan ShaoBernard R. BrooksVeronique Van SpeybroeckDimitri Van NeckMichel Waroquier

Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach

An GhyselsDimitri Van NeckBernard R. BrooksVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Variational determination of the second-order density matrix

Brecht VerstichelHelen van AggelenDimitri Van NeckPaul W. AyersPatrick Bultinck

Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon

Brecht VerstichelHelen van AggelenDimitri Van NeckPaul W AyersPatrick Bultinck

A1 Journal Article in PHYSICAL REVIEW A

Variational optimization of the second-order density matrix: application to molecular dissociation

Helen van AggelenBrecht VerstichelPatrick BultinckDimitri Van NeckPaul W. Ayers

Variational optimizaton of the second order density matrix apllied to the dissociation of diatomic molecules

Helen van AggelenPatrick BultinckDimitri Van NeckBrecht VerstichelPaul W Ayers

Variational reduced density matrix theory : successes and failures

Paul W AyersDimitri Van NeckPatrick BultinckHelen van AggelenBrecht Verstichel

2008

An efficient approach for the calculation of frequencies in macromolecules

An GhyselsVeronique Van SpeybroeckDimitri Van NeckBernard R. BrooksMichel Waroquier

Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach

An GhyselsVeronique Van SpeybroeckToon VerstraelenDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Normal modes in partially optimized molecular systems: the Mobile Block Hessian (MBH) approach

An GhyselsVeronique Van SpeybroeckDimitri Van NeckBernard R. BrooksMichel Waroquier

2007

Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems

An GhyselsDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Necessary conditions for the N-representability of the second-order reduced density matrix: upper bounds on the P and Q matrices

Dimitri Van NeckPW Ayers

A1 Journal Article in PHYSICAL REVIEW A

Quasiparticles in neon using the Faddeev random-phase approximation

C BarbieriDimitri Van NeckWH Dickhoff

A1 Journal Article in PHYSICAL REVIEW A

The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Toon VerstraelenDimitri Van NeckPaul W AyersVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Vibrational modes in partially optimized molecular systems

An GhyselsDimitri Van NeckVeronique Van SpeybroeckToon VerstraelenMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

2006

An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities

Peter VansteenkisteDimitri Van NeckVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Characterization of the electron propagator with a GW-like self-energy in closed-shell atoms

Stijn VerdonckDimitri Van NeckPW AYERSMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW A

Density functional theory for quasiparticle properties

Dimitri Van Neck

Quasiparticle properties in sa density-functional framework

Dimitri Van NeckS VerdonckGiovanni BonnyPW AyersMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW A

The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Toon VerstraelenDimitri Van NeckPaul W AyersVeronique Van SpeybroeckMichel Waroquier

The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Toon VerstraelenDimitri Van NeckP. W. AyersSimon Van SpeybroeckMichel Waroquier

2005

Discrete approach to self-consistent GW calculations in an electron gas

Yves DewulfDimitri Van NeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW B

Many-Body Theory Exposed!

W DICKHOFFDimitri Van Neck

Nuclear equation of state and the structure of neutron stars.

A DIEPERINKDimitri Van NeckYves DewulfV RODIN

A2 Journal Article in Journal of Physics: Conference Series ISSN 1742-6588 (Print) ISSN 1742-6596 (Online)

Spectral functions in an exactly solvable self-bound A-body system

Dimitri Van NeckStefan RomboutsStijn Verdonck

A1 Journal Article in PHYSICAL REVIEW C

The nuclear symmetry energy

A DIEPERINKDimitri Van Neck

Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?

Veronique Van SpeybroeckPeter VansteenkisteDimitri Van NeckMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS LETTERS

2004

Solving the Richardson equations for fermions

Stefan RomboutsDimitri Van NeckJ DUKELSKY

A1 Journal Article in PHYSICAL REVIEW C

2003

Ab initio study on elementary radical reactions in coke formation

Veronique Van SpeybroeckDimitri Van NeckMichel WaroquierSANDRA WAUTERSMark SaeysGuy Marin

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms

Karel PeirsDimitri Van NeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW A

Comment on "New criteria for bosonic behavior of excitons" by M. Combescot and C. Tanguy

Stefan RomboutsDimitri Van NeckLode Pollet

Editorial material

Electromagnetic interaction in chiral quantum hadrodynamics and decay of vector and axial-vector mesons

Aleksandr KorchinDimitri Van NeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C

Nuclear symmetry energy and the neutron skin in neutron-rich nuclei

AEL DIEPERINKYves DewulfDimitri Van NeckMichel WaroquierV RODIN

A1 Journal Article in PHYSICAL REVIEW C

Saturation of nuclear matter and short-range correlations

Yves DewulfWH DICKHOFFDimitri Van NeckER STODDARDMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW LETTERS

Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems

K PEIRSDimitri Van NeckMichel Waroquier

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

2002

Ab initio study of radical reactions: Role of coupled internal rotations on the reaction kinetics (III)

Veronique Van SpeybroeckDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Coherent Compton scattering on light nuclei in the Delta-resonance region - art. no. 014613.

Lieven Van DaeleAleksandr KorchinDimitri Van NeckO SCHOLTENMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C

Compton scattering on the proton and light nuclei in the Delta-resonance region

O SCHOLTENS KONDRATYUKL VAN DAELEDimitri Van NeckMichel WaroquierAleksandr Korchin

A1 Journal Article in ACTA PHYSICA POLONICA B

Effects of self-consistency in a Green's function description of saturation in nuclear matter

Y DEWULFDimitri Van NeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C

Maximum occupation number for composite boson states

Stefan RomboutsDimitri Van NeckKarel PeirsLode Pollet

A1 Journal Article in MODERN PHYSICS LETTERS A

Microscopic study of exchange-correlation functionals in DFT by using Green's function perturbation techniques

K PEIRSDimitri Van NeckMichel Waroquier

Self-consistent solution of Dyson's equation up to second order for open-shell atomic systems

K PEIRSDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

2001

Ab initio study of radical reactions: cyclization pathways for the butylbenzene radical (II).

Veronique Van SpeybroeckYvan BorremansDimitri Van NeckMichel WaroquierSandra WautersMark SaeysGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Improved lower bounds for the ground-state energy of many-body systems

Dimitri Van NeckYves DewulfMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW A

Reply to 'Comment on "Radiative proton-deuteron capture in a gauge invariant relativistic model"'

Aleksandr KorchinDimitri Van NeckO ScholtenMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C

Self-consistent solution of Dyson's equation up to second order for atomic systems.

Dimitri Van NeckKarel PeirsMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Short-range correlations in nuclear matter using Green's functions within a discrete pole approximation.

Yves DewulfDimitri Van NeckMichel Waroquier

A1 Journal Article in PHYSICS LETTERS B

υ-representability of one-body density matrices

Dimitri Van NeckMichel WaroquierKarel PeirsVeronique Van SpeybroeckYves Dewulf

A1 Journal Article in PHYSICAL REVIEW A

2000

Ab initio study of radical addition reactions : addition of a primary ethylbenzene radical to ethene (I)

Veronique Van SpeybroeckDimitri Van NeckMichel WaroquierSandra WautersMark SaeysGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Single-particle overlap functions and one-nucleon removal reactions

MK GAIDAROVKA PAVLOVAAN ANTONOVSS DIMITROVAMV STOITSOVC GIUSTIDimitri Van NeckH MUTHER

1999

Correlation effects in single-particle overlap functions and one-nucleon removal reactions - art. no. 024312.

MK GAIDAROVKA PAVLOVASS DIMITROVAMV STOITSOVAN ANTONOVDimitri Van NeckH MUTHER

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Radiative proton-deuteron capture in a gauge invariant relativistic model

Aleksandr KorchinDimitri Van NeckO ScholtenMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Relationships between two-particle overlap functions and the two-body density matrix for many-fermion systems.

AN ANTONOVSS DIMITROVAMV STOITSOVDimitri Van NeckP JELEVA

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

1998

Center-of-mass effects on the quasihole spectroscopic factors in the O-16(e,e ' p) reaction.

Dimitri Van NeckMichel WaroquierAEL DIEPERINKSC PIEPERVR PANDHARIPANDE

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Investigation of the B-10(gamma,p) reaction using tagged photons.

LJ DE BEVERD BRANFORDJO ADLERBE ANDERSSONI BOBELDIJKT DAVINSONRS HICKSDG IRELANDK LIVINGSTONRLJ VAN DER MEER et al.

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Production of e(+)e(-) pairs in proton-deuteron capture to He-3.

Aleksandr KorchinDimitri Van NeckMichel WaroquierO SCHOLTENAEL DIEPERINK

A1 Journal Article in PHYSICS LETTERS B

Radial dependence of the nucleon effective mass in B-10

LJ De BeverHP BlokRS HicksCW De JagerN Kalantar-NayestanakiJJ KellyL LapikasRA MiskimenDimitri Van NeckGA Peterson et al.

A1 Journal Article in PHYSICAL REVIEW LETTERS

Single-particle properties in self-bound systems.

Dimitri Van NeckMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

1997

Long-range correlations in finite nuclei: Comparison of two self-consistent treatments.

Yves DewulfDimitri Van NeckLieven Van DaeleMichel Waroquier

A1 Journal Article in PHYSICS LETTERS B

Nuclear overlap functions determined by the asymptotic behavior of the one-body density matrix.

Dimitri Van NeckLieven Van DaeleYves DewulfMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Nucleon-nucleon correlations and the Coulomb Displacement Energy.

Dimitri Van NeckMichel WaroquierKristiaan Heyde

A1 Journal Article in ACTA PHYSICA HUNGARICA NEW SERIES-HEAVY ION PHYSICS

Photon-induced proton knockout from Pb-208 and C-12.

EC ASCHENAUERCaroline Van den AbeeleJO ADLERBE ANDERSSONLJ DEBEVERI BOBELDIJKD BRANFORDSA BULYCHJOVT DAVINSONK HANSEN et al.

A1 Journal Article in NUCLEAR PHYSICS A

1996

Natural orbitals, overlap functions, and mean-field orbitals in an exactly solvable A-body system.

Dimitri Van NeckAEL DIEPERINKMichel Waroquier

A1 Journal Article in PHYSICAL REVIEW C-NUCLEAR PHYSICS

Pion and photon induced reactions on the nucleon in a unitary model.

O SCHOLTENAleksandr KorchinV PASCALUTSADimitri Van Neck

A1 Journal Article in PHYSICS LETTERS B

Single-particle properties in an exactly solvable A-body system.

Dimitri Van NeckAEL DIEPERINKMichel Waroquier

A1 Journal Article in ZEITSCHRIFT FUR PHYSIK A-HADRONS AND NUCLEI

The mass-dependence of meson-exchange currents in the reaction (gamma,p).

EC ASCHENAUERI BOBELDIJKDG IRELANDL LAPIKASDimitri Van NeckB SCHRODERVeerle Van Der SluysG VAN DER STEENHOVENRobert Van de Vyver

A1 Journal Article in PHYSICS LETTERS B

1993

Electron induced proton knock-out form 3Osj31p

J WESSELINGCW DE JAGERL LAPIKASH DE VRIESMN HARA-KEHN KALANTAR-NAYESTANAKILW FAGGRA LINDGRENDimitri Van Neck

A2 Journal Article in Nucl. Phys., A547 (1992), 519

FRAGMENTATION OF SINGLE-PARTICLE STRENGTH IN SPHERICAL OPEN-SHELL NUCLEI - APPLICATION TO THE SPECTRAL FUNCTIONS IN ND-142.

Veerle Van Der SluysDimitri Van NeckMichel WaroquierJan Ryckebusch

A1 Journal Article in NUCLEAR PHYSICS A

ON THE RELATIONSHIP BETWEEN SINGLE-PARTICLE OVERLAP FUNCTIONS, NATURAL ORBITALS AND THE ONE-BODY DENSITY-MATRIX FOR MANY-FERMION SYSTEMS.

Dimitri Van NeckMichel WaroquierKristiaan Heyde

A1 Journal Article in PHYSICS LETTERS B

PROTON HOLE STATES IN PB-208, STUDIED BY MEANS OF A SELF-CONSISTENT SOLUTION OF THE 2ND-ORDER DYSON EQUATION FOR SINGLE-PARTICLE PROPAGATORS.

Dimitri Van NeckMichel WaroquierVeerle Van Der SluysKristiaan Heyde

A1 Journal Article in NUCLEAR PHYSICS A

1992

ELECTRON-INDUCED PROTON KNOCK-OUT FROM SI-30, P-31 AND S-32.

J WESSELINGCW DEJAGERL LAPIKASH DEVRIESMN HARAKEHN KALANTAR-NAYESTANAKILW FAGGRA LINDGRENDimitri Van Neck

A1 Journal Article in NUCLEAR PHYSICS A

Occupation numbers in a shell-model approach.

Dimitri Van NeckMichel WaroquierVeerle Van Der SluysJan Ryckebusch

A1 Journal Article in PHYSICS LETTERS B

Single-particle characteristics in atomic nuclei

Dimitri Van NeckKristiaan Heyde

1977

The (y,p) reaction and the mass-dependence of meson-exchange currents

EC ASCHENAUERCaroline Van den AbeeleJO ADLERBE ANDERSSONLJ DE BEVERI BOBELDIJKD BRANFORDSA BULYCHJOVT DAVINSONK HANSEN et al.

Low-energy theorem for virtual nucleon-nucleon bremstrahlung; formalism and results. Nucl. Phys. A602 (1996) 423.

Aleksandr KorchinO SCHOLTENDimitri Van Neck

Pion and photon induced reactions on the nucléon in a unitary model. Phys. Lett. B384(1996)13.

O SCHOLTENA KORCHINV PASCALUTSADimitri Van Neck

Single-particle properties in an exactly solvable A-body system. Z.Phys. A355(1996) 107.

Dimitri Van NeckAEL DIEPERINKMichel Waroquier

The mass-dependence of meson-exchange currents in the reaction (y,p)-Phys. Lett. B389 (1996) 470-474.

EC ASCHENAUERI BOBELDIJKDG IRELANDL LAPIKASDimitri Van NeckB SCHRODERVeerle Van Der SluysG VAN DER STEENHOVENRobert Van de Vyver

The spectral function for finite nuclei in the local density approximation. Phys. Rev. C51 (1995), 1800.

Dimitri Van NeckAEL DIEPERINKE MOYA DE GUERRA