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- 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)

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

During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product… (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)

- Paul W. Ayers
- 2008

- 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)

- Paul W. Ayers, Weitao Yang
- The Journal of chemical physics
- 2006

We provide a rigorous proof that the Hohenberg-Kohn theorem holds for spin densities by extending Lieb's Legendre-transform formulation to spin densities. The resulting spin-density-functional theory… (More)

The isoelectronic series of Be, Ne and Si are investigated using a variational determination of the second-order density matrix. A semidefinite program was developed that exploits all rotational and… (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)