Research Explorer

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Researcher

Ward Poelmans

Awards & Distinctions

16 Results

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

2016

Maximum probability domains for Hubbard models

Guillaume AckeStijn De BaerdemackerPieter ClaeysMario Van RaemdonckWard PoelmansDimitri Van NeckPatrick Bultinck

A1 Journal Article in MOLECULAR PHYSICS

Reproducibility in density functional theory calculations of solids

Kurt LejaeghereG BihlmayerT BjorkmanP BlahaS BlugelV BlumD CalisteIE CastelliSJ ClarkA Dal Corso et al.

A1 Journal Article in SCIENCE

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

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

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

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

Critical analysis of the accuracy of models predicting or extracting liquid structure information

Marc Van HouteghemAn GhyselsToon VerstraelenWard PoelmansMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

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

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

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

Ward PoelmansBrecht VerstichelDimitri Van NeckPatrick Bultinck

2012

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 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

Reduced density matrix optimization using the boundary point