FWO G022914N (DVN/PB/SDB)

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FWOOPR2014002001

Promotor(s)

D. Van Neck, P. Bultinck, S. De Baerdemacker

Description

Op paartoestanden gebaseerde beschrijving van sterke elektroncorrelaties in kwantumchemie

Attachments (ZAP restricted field)

FWO G022914N (DVN PB SDB)_contract.pdf

Project funding (ZAP restricted)

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

Financierende instantie: FWO

Data: 01/01/2014 to 31/12/2017

Bedrag: €100.000,00

Personeel: S. De Baerdemacker, W. Poelmans

Title: Op paartoestanden gebaseerde beschrijving van sterke elektroncorrelaties in kwantumchemie

Project publications (A1)

K. Gunst, S. Wouters, S. De Baerdemacker, D. Van Neck

Block product density matrix embedding theory for strongly correlated spin systems

Physical Review B 95, 195127 (2017)

https://doi.org/10.1103/PhysRevB.95.195127

O.B. Ona, O. De Clercq, D.R. Alcoba, A. Torre, L. Lain, D. Van Neck, P. Bultinck

Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach

ChemPhysChem 17 (18), 2881–2889 (2016)

http://dx.doi.org/10.1002/cphc.201600433

S. De Baerdemacker, A. De Vos (Alexis), L. Chen, L. Yu

The Birkhoff theorem for unitary matrices of arbitrary dimensions

Linear Algebra and its Applications 514,151–164 (2016)

http://dx.doi.org/10.1016/j.laa.2016.10.028

A. De Vos (Alexis), S. De Baerdemacker

Block-ZXZ synthesis of an arbitrary quantum circuit

Physical Review A 94, 052317 (2016)

http://dx.doi.org/10.1103/PhysRevA.94.052317

D. Terentyev, A. Bakaev, D. Van Neck, E. Zhurkin

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

Philosophical Magazine 96 (1), 71-83 (2016)

http://dx.doi.org/10.1080/14786435.2015.1126369

G. Acke, S. De Baerdemacker, P. Claeys, M. Van Raemdonck, W. Poelmans, D. Van Neck, P. Bultinck

Maximum probability domains for Hubbard models

Molecular Physics 114 (7-8), 1392-1405 (2016)

http://dx.doi.org/10.1080/00268976.2016.1153742

A. De Vos (Alexis), S. De Baerdemacker

The Birkhoff theorem for unitary matrices of prime dimension

Linear Algebra and its Applications 493 (2016), 455-468 (2016)

http://dx.doi.org/10.1016/j.laa.2015.12.005

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

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

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

A. De Vos (Alexis), S. De Baerdemacker

Matrix Calculus for Classical and Quantum Circuits

ACM Journal on Emerging Technologies in Computing Systems (JETC) 11 (2), 9 (2014)

http://dx.doi.org/10.1145/2669370

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

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

Journal of Chemical Physics 140 (21), 214114 (2014)

http://dx.doi.org/10.1063/1.4880820

Project related conferences, workshops, meetings & stays

Twelfth Edition of the Conference Quantum Chemistry in Belgium (QCB12)

Tue, 16/02/2016

Participants: S. Vandenbrande, S. De Baerdemacker, P. Claeys, T. Verstraelen, A. De Vos, D.E.P. Vanpoucke

FOR1807

Mon, 23/02/2015 to Thu, 26/02/2015

Participants: P. Claeys, B. Verstichel

Visit to McMaster University

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

Participants: S. De Baerdemacker, D. Van Neck

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FWO G022914N (DVN/PB/SDB)

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Description

Attachments (ZAP restricted field)

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Project related conferences, workshops, meetings & stays

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Postscript First

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Preface First

Preface Second

Preface Third