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

- Sebastian Wouters, Naoki Nakatani, Dimitri Van Neck, Kin-Lic Chan
- 2013

- Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier, Paul W. Ayers
- Journal of Computational Chemistry
- 2011

For the Hirshfeld-I atom in the molecule (AIM) model, associated single-atom energies and interaction energies at the Hartree-Fock level are efficiently determined in one-electron Hilbert space. In contrast to most other approaches, the energy terms are fully consistent with the partitioning of the underlying one-electron density matrix (1DM). Starting from… (More)

- An Ghysels, H Lee Woodcock, +7 authors Bernard R Brooks
- Journal of chemical theory and computation
- 2011

The calculation of the analytical second derivative matrix (Hessian) is the bottleneck for vibrational analysis in QM/MM systems when an electrostatic embedding scheme is employed. Even with a small number of QM atoms in the system, the presence of MM atoms increases the computational cost dramatically: the long-range Coulomb interactions require that… (More)

- Brecht Verstichel, Helen van Aggelen, Dimitri Van Neck, Patrick Bultinck, Stijn De Baerdemacker
- Computer Physics Communications
- 2011

- Matthias Degroote, Dimitri Van Neck, Carlo Barbieri
- Computer Physics Communications
- 2011

The Faddeev Random Phase Approximation is a Green's function technique that makes use of Faddeev-equations to couple the motion of a single electron to the two-particle–one-hole and two-hole–one-particle excitations. This method goes beyond the frequently used third-order Algebraic Diagrammatic Construction method: all diagrams involving the exchange of… (More)

- An Ghysels, Veronique Van Speybroeck, +4 authors Michel Waroquier
- Journal of Computational Chemistry
- 2010

Standard normal mode analysis becomes problematic for complex molecular systems, as a result of both the high computational cost and the excessive amount of information when the full Hessian matrix is used. Several partial Hessian methods have been proposed in the literature, yielding approximate normal modes. These methods aim at reducing the computational… (More)

- Brecht Verstichel, Helen van Aggelen, Dimitri Van Neck, Paul W. Ayers, Patrick Bultinck
- Computer Physics Communications
- 2011

We discuss how semidefinite programming can be used to determine the second-order density matrix directly through a variational optimization. We show how the problem of characterizing a physical or N-representable density matrix leads to matrix-positivity constraints on the density matrix. We then formulate this in a standard semidefinite programming form,… (More)

- Sebastian Wouters, Ward Poelmans, Stijn De Baerdemacker, Paul W. Ayers, Dimitri Van Neck
- Computer Physics Communications
- 2015

- Dieter Ghillemijn, Patrick Bultinck, Dimitri Van Neck, Paul W. Ayers
- Journal of Computational Chemistry
- 2011

Based on the so-called Hirshfeld atom in the molecule scheme, a new AIM method is presented. The method is similar to the Hirshfeld-I scheme, with the AIM weight function being constructed by minimizing the information loss upon formation of the molecule, but now requiring explicitly that the promolecular densities integrate to the same number of electrons… (More)

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