563 citations · 1.2k across the 12 of their papers we have counts for
12 papers
A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids
Karel L. K. De Witte, Tom Braeckevelt, Massimo Bocus +2
Thermodynamic Integration (TI) is the state-of-the-art computational technique for accurate Gibbs free energy predictions of solids. Conventional TI schemes start from an NVT harmo…
Cluster-based machine learning potentials to describe disordered metal-organic frameworks up to the mesoscale
Pieter Dobbelaere, Sander Vandenhaute, Veronique Van Speybroeck
Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise…
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…
Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations
Venkat Kapil, Jelle Wieme, Steven Vandenbrande +3
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexib…
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…
Aliovalent Doping of CeO: DFT-study of Oxidation State and Vacancy Effects
Danny E. P. Vanpoucke, Patrick Bultinck, Stefaan Cottenier +2
The modification of the properties of CeO through aliovalent doping are investigated within the \emph{ab-initio} density functional theory framework. Lattice parameters, dopant…
Tetravalent doping of CeO: The impact of valence electron character on group IV dopant influence
D. E. P. Vanpoucke, S. Cottenier, V. Van Speybroeck +2
Fluorite CeO doped with group IV elements is studied within the DFT and DFT+U framework. Concentration dependent formation energies are calculated for CeZO (Z=…
Tuning of CeO buffer layers for coated superconductors through doping
Danny E. P. Vanpoucke, Stefaan Cottenier, Veronique Van Speybroeck +2
The appearance of microcracks in CeO buffer layers, as used in buffer layer architectures for coated superconductors, indicates the presence of stress between this buffer layer…
DFT study of LaCeO: disordered fluorite vs pyrochlore structure
D. E. P. Vanpoucke, P. Bultinck, S. Cottenier +2
The crystal structure of Lanthanum Cerium Oxide (LaCeO) is investigated using \textit{ab initio} density functional theory (DFT) calculations. The relative stability of…
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
Kurt Lejaeghere, Veronique Van Speybroeck, Guido Van Oost +1
Predictions of observable properties by density-functional theory calculations (DFT) are used increasingly often in experimental condensed-matter physics and materials engineering…