Research Explorer

Your browser does not support JavaScript or JavaScript is not enabled. Without JavaScript some functions of this webapplication may be disabled or cause error messages. To enable JavaScript, please consult the manual of your browser or contact your system administrator.

Researcher

Sebastian Wouters

Awards & Distinctions

29 Results

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

Five years of density matrix embedding theory

Sebastian WoutersCarlos A Jiménez-HoyosGarnet K-L Chan

Bookchapter in Fragmentation : toward accurate calculations on complex molecular systems

2016

A practical guide to density matrix embedding theory in quantum chemistry

Sebastian WoutersCarlos A Jiménez-HoyosQiming SunGarnet K-L Chan

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

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

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

Mechanistic investigation on oxygen transfer with the manganese-salen complex

Thomas BogaertsSebastian WoutersPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

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

Possibility of [1,5] sigmatropic shifts in bicyclo[4.2.0]octa-2,4-dienes

Hannelore GoossensJohan WinneSebastian WoutersLaura HermosillaPierre De ClercqMichel WaroquierVeronique Van SpeybroeckSaron Catak

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

The density matrix renormalization group for ab initio quantum chemistry

Sebastian Wouters

The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting

Thomas BogaertsSebastian WoutersPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

What can DMRG learn from (post-)Hartree-Fock theory?

Sebastian Wouters

2014

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

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

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

Sebastian WoutersThomas BogaertsPascal Van Der VoortVeronique Van SpeybroeckDimitri Van Neck

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

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

The density matrix renormalization group for ab initio quantum chemistry

Sebastian WoutersDimitri Van Neck

A1 Journal Article in EUROPEAN PHYSICAL JOURNAL D

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

What can Hartree-Fock theory tell us about the density matrix renormalization group?

Sebastian Wouters

2013

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

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

2012

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

2011

Longitudinal static (hyper)polarizabilities of one-dimensional chemical systems, obtained with SU(2)xU(1) invariant matrix product states

Sebastian Wouters

Matrix product states : imposing SU(2) x U(1) symmetry

Sebastian Wouters