P. H. T. Philipsen

Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting

Mirko Franchini, P. H. T. Philipsen, Erik van Lenthe, Lucas Visscher

We present a systematically improvable density fitting scheme designed for accurate Coulomb potential evaluation of periodic and molecular systems. The method does not depend on the way the density is calculated, allowing for a basis set expansion as well as a numerical …

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The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite

Mirko Franchini, P. H. T. Philipsen, Lucas Visscher

In this article, we document a new implementation of the fuzzy cells scheme for numerical integration in polyatomic systems [Becke, J. Chem. Phys. 1998, 88, 2547] and compare its efficiency and accuracy with respect to an integration scheme based on the Voronoi …

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Role of the Fermi Surface in Adsorbate−Metal Interactions: An Energy Decomposition Analysis

P. H. T. Philipsen, Evert Jan Baerends

We present the result of a fragment-based energy decomposition analysis on some molecule-surface interactions. The analysis allows us to quantify the Pauli repulsion, its relief, and the attractive orbital interaction energy. In a metal, the existence of incompletely occupied energy bands causes …

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CO on Pt(111): A puzzle revisited

R. A. Olsen, P. H. T. Philipsen, Evert Jan Baerends

Today’s state-of-the-art method for calculating the interaction of atoms or small molecules with metal surfaces is considered to be density functional theory (DFT) at the generalized gradient approximation (GGA) level employing a slab or supercell representation of the surface. The method is …

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Relativistic calculations to assess the ability of the generalized gradient approximation to reproduce trends in cohesive properties of solids

P. H. T. Philipsen, Evert Jan Baerends

We have performed density functional calculations on solids in four columns of the periodic table, containing the elements Ca, Sr, Ba, As, Sb, Bi, Cu, Ag, Au, Ce, and Th. In order to get a meaningful estimation of the quality of the …

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Oxygen adsorption on Ag(110): density functional theory band structure calculations and dynamical simulations

Vittoria Isabella Pazzi, P. H. T. Philipsen, Evert Jan Baerends, Gian Franco Tantardini

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A new theoretical approach for the electrical properties of TiX2 (X=S, Se, Te) phases with density functional calculations

Marie‐Liesse Doublet, N. Gallego-Planas, P. H. T. Philipsen, R. Brec et autres

The electronic structures of layered transition metal dichalcogenides TiX2 (X=S, Se, Te) have been studied with the Amsterdam Density Functional package for periodic systems (ADF-BAND). The accuracy of this algorithm to calculate the charge transfer between the chalcogens and the metal has …

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Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation

P. H. T. Philipsen, Erik van Lenthe, J. G. Snijders, E. J. Baerends

In this paper we first describe the implementation of the zeroth-order regular approximation (ZORA) for relativistic effects in our density-functional program for extended systems. The ZORA formalism affords approximations, which are discussed and tested, that reduce the computational effort of scalar relativistic …

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Direct subsurface absorption of hydrogen on Pd(111): Quantum mechanical calculations on a new two-dimensional potential energy surface

R. A. Olsen, P. H. T. Philipsen, Evert Jan Baerends, G. J. Kroes

We have calculated a two-dimensional (2D) potential energy surface (PES) for H2 interacting with a Pd(111) surface. The geometry considered is for H2 approaching a bridge site and dissociating into neighboring hollow sites and the subsurface sites directly below these. Density functional …

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Cohesive energy of 3dtransition metals: Density functional theory atomic and bulk calculations

P. H. T. Philipsen, Evert Jan Baerends

We report generalized gradient approximation (GGA) cohesive energies for 3d metals. The problem of obtaining atomic reference energies in density-functional theory is considered. The effect of going to nonspherical atomic charge distributions is much larger at the GGA than at the local-density …

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The effect of density-gradient corrections for a molecule-surface potential energy surface. Slab calculations on Cu(100)c(2x2)-CO

P. H. T. Philipsen, G. te Velde, E. J. Baerends

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Semiclassical calculations for energy transfer reactions in collisions between polarized sodium atoms

P. H. T. Philipsen, J H Nijland, H. Rudolph, H G M Heideman

A semiclassical theory is applied to describe collisions between sodium atoms which are independently excited to a specific magnetic sublevel of the 3p state. Cross sections for energy transfer are calculated for different combinations of the initial magnetic quantum numbers (m a …

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