563 citations · 1.2k across the 12 of their papers we have counts for
4 papers · 1 filter
Rare Event Sampling using Smooth Basin Classification
Sander Vandenhaute, Tom Braeckevelt, Pieter Dobbelaere +2
The efficiency of atomic simulations of materials and molecules can rapidly deteriorate when large free energy barriers exist between local minima. We propose smooth basin classifi…
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
Toon Verstraelen, Steven Vandenbrande, Farnaz Heidar-Zadeh +4
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) met…
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
Sebastian Wouters, Veronique Van Speybroeck, Dimitri Van Neck
We have implemented internally contracted complete active space second order perturbation theory (CASPT2) with the density matrix renormalization group (DMRG) as active space solve…
DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
Sebastian Wouters, Thomas Bogaerts, Pascal Van Der Voort +2
We use CheMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [Wouters et al., Comput. Phys. Commun. 185, 1501 (2014)], to stu…