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FWO 3G057510 (DVN/Bul)

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Promotor(s)

D. Van Neck, P. Bultinck

Description

Titel: Kwantumchemische aspecten bij elektronische structuurbepaling via semidefiniete optimalisatie van de tweedeeltjesdichtheidsmatrix.

Attachments (ZAP restricted field)

FWO 3G057510.pdf

Project funding (ZAP restricted)

Promotore(n): D. Van Neck, P. Bultinck

Financierende instantie: FWO

Data: 01/10/2010 to 30/09/2014

Bedrag: €308.000,00

Personeel: W. Poelmans, M. Van Raemdonck

Title: Kwantumchemische aspecten bij electronische structuurbepalingen via semi-definiete optimalizatie van de tweedeeltjesdichtheidsmatrix

Project publications (A1)

D.R. Alcoba, A. Torre, L. Lain, G. Massaccesi, O.B. Ona, P.W. Ayers, M. Van Raemdonck, P. Bultinck, D. Van Neck

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

Theoretical Chemistry Accounts 135 (6), 153 (2016)

http://dx.doi.org/10.1007/s00214-016-1905-x

P. Claeys, S. De Baerdemacker, M. Van Raemdonck, D. Van Neck

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

Journal of Physics A: Mathematical and Theoretical 48 (42), 425201 (2015)

http://dx.doi.org/10.1088/1751-8113/48/42/425201

W. Poelmans, M. Van Raemdonck, B. Verstichel, S. De Baerdemacker, A. Torre, L. Lain, G. Massaccesi, D. Alcoba, P. Bultinck, D. Van Neck

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

Journal of Chemical Theory and Computation (JCTC) 11 (9), 4064–4076 (2015)

http://dx.doi.org/10.1021/acs.jctc.5b00378

M. Van Raemdonck, D. Alcoba, W. Poelmans, S. De Baerdemacker, A. Torre, L. Lain, G. Massaccesi, D. Van Neck, P. Bultinck

Polynomial scaling approximations and Dynamic Correlation Corrections to Doubly Occupied Configuration Interaction wave functions

Journal of Chemical Physics 143 (10), 104106 (2015)

http://dx.doi.org/10.1063/1.4930260

P. Claeys, S. De Baerdemacker, M. Van Raemdonck, D. Van Neck

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

Physical Review B 91 (15), 155102 (2015)

http://dx.doi.org/10.1103/PhysRevB.91.155102

D.R. Alcoba, A. Torre, L. Lain, O.B. Ona, P. Capuzzi, M. Van Raemdonck, P. Bultinck, D. Van Neck

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

Journal of Chemical Physics 141 (24), 244118 (2014)

http://dx.doi.org/10.1063/1.4904755

K. Boguslawski, P. Tecmer, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck

Non-Variational Orbital Optimization Techniques for the AP1roG Wave Function

Journal of Chemical Theory and Computation (JCTC) 10 (11), 4873-4882 (2014)

http://dx.doi.org/10.1021/ct500759q

P.A. Limacher, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, P. Bultinck

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

Physical Chemistry Chemical Physics (PCCP) 16 (11), 5061-5065 (2014)

http://dx.doi.org/10.1039/c3cp53301h

K. Boguslawski, P. Tecmer, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck

Efficient description of strongly correlated electrons with mean-field cost

Physical Review B 89 (20), 201106 (2014)

http://dx.doi.org/10.1103/PhysRevB.89.201106

M. Van Raemdonck, S. De Baerdemacker, D. Van Neck

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

Physical Review B 89, 155136 (2014)

http://dx.doi.org/10.1103/PhysRevB.89.155136

B. Verstichel, W. Poelmans, S. De Baerdemacker, S. Wouters, D. Van Neck

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

European Physical Journal B 87(3), 59 (2014)

http://dx.doi.org/10.1140/epjb/e2014-40788-x

P.A. Limacher, T.D. Kim, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, P. Bultinck

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

Molecular Physics 112 (5-6), 853-862 (2014)

http://dx.doi.org/10.1080/00268976.2013.874600

M. Van Raemdonck, S. De Baerdemacker, D. Van Neck

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

The European Physical Journal D 67 (2013), 14 (2013)

http://dx.doi.org/10.1140/epjd/e2012-30543-0

P.A. Limacher, P.W. Ayers, S. De Baerdemacker, D. Van Neck, P. Bultinck

A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals

Journal of Chemical Theory and Computation (JCTC) 9 (3), 1394-1401 (2013)

http://dx.doi.org/10.1021/ct300902c

H. van Aggelen, B. Verstichel, G. Acke, M. Degroote, P. Bultinck, P.W. Ayers, D. Van Neck

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

Computational and Theoretical Chemistry 1003 (2013), 50-54 (2013)

http://dx.doi.org/10.1016/j.comptc.2012.09.036

P.A. Johnson, P.W. Ayers, P.A. Limacher, S. De Baerdemacker, D. Van Neck, P. Bultinck

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

Computational and Theoretical Chemistry 1003 (2013), 101-113 (2013)

http://dx.doi.org/10.1016/j.comptc.2012.09.030

A. Cedillo, D. Van Neck, P. Bultinck

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

Theoretical Chemistry Accounts 131(6), 1227 (2012)

http://dx.doi.org/10.1007/s00214-012-1227-6

H. van Aggelen, B. Verstichel, P. Bultinck, D. Van Neck, P.W. Ayers

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

Journal of Chemical Physics 136, 014110 (2012)

http://dx.doi.org/10.1063/1.3672087

P. Bultinck, D. Van Neck, G. Acke, P.W. Ayers

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

Physical Chemistry Chemical Physics (PCCP) 14, 2408-2416 (2012)

http://dx.doi.org/10.1039/c2cp22543

D. Vanfleteren, D. Ghillemijn, D. Van Neck, P. Bultinck, M. Waroquier, P.W. Ayers

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

Journal of Computational Chemistry 32 (16), 3485–3496 (2011)

http://dx.doi.org/10.1002/jcc.21933

Project related conferences, workshops, meetings & stays

Visit to McMaster University

Sat, 27/09/2014 to Wed, 01/10/2014

Participants: S. De Baerdemacker, D. Van Neck

TSR Workshop

Sat, 31/05/2014 to Fri, 13/06/2014

Participants: S. De Baerdemacker, W. Poelmans, S. Wouters

Workshop Embedding Theory

Sun, 23/03/2014 to Fri, 28/03/2014

Participants: M. Van Raemdonck

The "March" Meeting

Thu, 21/11/2013 to Sat, 23/11/2013

Participants: M. Van Raemdonck

Theoretical Physics Summer School

Sun, 18/08/2013 to Sat, 24/08/2013

Participants: M. Van Raemdonck

MQM 2013

Sun, 02/06/2013 to Fri, 07/06/2013

Participants: S. De Baerdemacker, B. Verstichel, W. Poelmans

FANTOM research school

Mon, 05/11/2012 to Thu, 08/11/2012

Participants: D. Van Neck, M. Van Raemdonck

DFTM2012

Sun, 01/04/2012 to Fri, 06/04/2012

Participants: K. Lejaeghere, L. Vanduyfhuys, K. Rijpstra, W. Poelmans, K. Hemelsoet, T. De Meyer, M. Waroquier, D. Van Neck, V. Van Speybroeck, B. Verstichel, M. Degroote, M. Van Houteghem, W. Dewitte

242nd ACS National Meeting

Sat, 27/08/2011 to Fri, 02/09/2011

Participants: D. Van Neck, B. Verstichel, W. Poelmans

FANTOM Study Week on Dark Matter

Mon, 06/06/2011 to Fri, 10/06/2011

Participants: W. Poelmans, S. Wouters

18th Workshop on Multiscale Modelling and Basic Experiments

Tue, 03/05/2011 to Fri, 06/05/2011

Participants: A. Bakaev

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FWO 3G057510 (DVN/Bul)

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