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- Sebastian Wouters, Ward Poelmans, Paul W. Ayers, Dimitri Van Neck
- Computer Physics Communications
- 2014

Abstract The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the fields of… (More)

- Sebastian Wouters, Peter A. Limacher, Dimitri Van Neck, Paul W. Ayers
- The Journal of chemical physics
- 2012

We have implemented the sweep algorithm for the variational optimization of SU(2) U(1) (spin and particle number) invariant matrix product states (MPS) for general spin and particle number invariant… (More)

An improved version of our method for computing QTAIM [J.I. Rodriguez, A.M. Koster, P.W. Ayers, A. Santos-Valle, A. Vela, G. Merino, J. Comput. Chem. (2009), in press, doi:10.1002/jcc.21134] is… (More)

- Paul W. Ayers
- 2008

It was recently shown that the size consistency of the energy implies that, for any system with a rational number of electrons, the energy is given by the weighted average of the two systems with the… (More)

- Toon Verstraelen, Paul W. Ayers, Veronique Van Speybroeck, Michel Waroquier
- The Journal of chemical physics
- 2012

A new polarizable force field (PFF), namely atom-condensed Kohn-Sham density functional theory approximated to second order (ACKS2), is proposed for the efficient computation of atomic charges and… (More)

- Brecht Verstichel, Helen C van Aggelen, Dimitri Van Neck, Paul W. Ayers, Patrick Bultinck
- The Journal of chemical physics
- 2010

A previous study of diatomic molecules revealed that variational second-order density matrix theory has serious problems in the dissociation limit when the N-representability is imposed at the level… (More)

A necessary condition for the N-representability of the electron pair density proposed by one of the authors (E. R. D.) is generalized. This shows a link between this necessary condition and other,… (More)

- Patrick Bultinck, Christian van Alsenoy, Paul W. Ayers, Ramon Carbó-Dorca
- The Journal of chemical physics
- 2007

The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a molecule is critically investigated, and several difficulties are highlighted. It is shown that these… (More)

- Carlos Cardenas, N Panda Rabi, Paul W. Ayers, Christophe Morell, Paula Jaramillo, Patricio Fuentealba
- The journal of physical chemistry. A
- 2009

The second-order response of the electron density with respect to changes in electron number, known as the dual descriptor, has been established as a key reactivity indicator for reactions like… (More)

- Paul W. Ayers, Robert G. Parr, Ralph G. Pearson
- The Journal of chemical physics
- 2006

A comprehensive analysis is presented for the acid-base double-exchange reaction as well as the associated acid-displacement and base-displacement "half-reactions" with the goal of elucidating the… (More)