Ghent University Academic Bibliography

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ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

Toon Verstraelen (UGent) , PW Ayers, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2013) JOURNAL OF CHEMICAL PHYSICS. 138(7).
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ACKS2: atom-condensed Khon Sham DFT approximated to second order

Toon Verstraelen (UGent) , PW Ayers, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2012) Challenges in Density Matrix and Density Functional Theory, Abstracts. p.O11-O11
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A Khon-Sham-like model for the l-body reduced density matrix from a strongly-correlated reference

PA Johnson, PW Ayers, Stijn De Baerdemacker (UGent) , Dimitri Van Neck (UGent) and Patrick Bultinck (UGent)

(2012) Challenges in Density Matrix and Density Functional Theory, Abstracts. p.P17-P17
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The significance of parameters in charge equilibration models

Toon Verstraelen (UGent) , Patrick Bultinck (UGent) , Veronique Van Speybroeck (UGent) , PW Ayers, Dimitri Van Neck (UGent) and Michel Waroquier (UGent)

(2011) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 7(6). p.1750-1764
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Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Diederik Vanfleteren (UGent) , Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) , PW Ayers and Michel Waroquier (UGent)

(2010) JOURNAL OF CHEMICAL PHYSICS. 133(23).
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Necessary conditions for the N-representability of the second-order reduced density matrix: upper bounds on the P and Q matrices

Dimitri Van Neck (UGent) and PW Ayers

(2007) PHYSICAL REVIEW A. 75(3).
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Critical analysis and extension of the Hirshfeld atoms in molecules

Patrick Bultinck (UGent) , C VAN ALSENOY, PW AYERS and Ramon Carbo-Dorca Carre (UGent)

(2007) JOURNAL OF CHEMICAL PHYSICS. 126(14). p.144111-144119
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Uniqueness and basis set dependence of iterative Hirshfeld charges

Patrick Bultinck (UGent) , PW AYERS, Stijn Fias (UGent) , Koen Tiels and C VAN ALSENOY

(2007) CHEMICAL PHYSICS LETTERS. 444(1-3). p.205-208
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Critical thoughts on computing atom condensed Fukui functions

Patrick Bultinck (UGent) , Stijn Fias (UGent) , C VAN ALSENOY, PW AYERS and Ramon Carbo-Dorca Carre (UGent)

(2007) JOURNAL OF CHEMICAL PHYSICS. 127(3).
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Characterization of the electron propagator with a GW-like self-energy in closed-shell atoms

Stijn Verdonck, Dimitri Van Neck (UGent) , PW AYERS and Michel Waroquier (UGent)

(2006) PHYSICAL REVIEW A. 74(6).

Academic Bibliography

ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

ACKS2: atom-condensed Khon Sham DFT approximated to second order

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

The significance of parameters in charge equilibration models

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

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

Critical analysis and extension of the Hirshfeld atoms in molecules

Uniqueness and basis set dependence of iterative Hirshfeld charges

Critical thoughts on computing atom condensed Fukui functions

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

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