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

The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finitesize quantum systems with strong correlation. In the fields of condensed matter, nuclear structure and molecular electronic structure, it has significantly extended the system sizes that can be handled compared to full configuration… (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)

- 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)

- L. J. de Bever, H. P. Blok, +9 authors H. de Vries
- 1998

The dynamic properties of the atomic nucleus depend strongly on correlations between the nucleons. We present a combined analysis of inelastic electron-scattering data and electron-induced proton knockout measurements in an effort to obtain phenomenological information on nucleon-nucleon correlations. Our results indicate that the ratio of radial wave… (More)

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

Present applications of the dispersive-optical-model analysis are restricted by the use of a local but energy-dependent version of the generalized Hartree-Fock potential. This restriction is lifted by the introduction of a corresponding nonlocal potential without explicit energy dependence. Such a strategy allows for a complete determination of the nucleon… (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)