We present full quantum statistical energetics of some electron–light-nuclei systems. This is accomplished with the path-integral Monte Carlo method. The effects on energetics arising from the change in the nuclear mass are studied. The obtained results may serve as reference data for the multicomponent density functional theory calculations of light-nuclei systems. In addition, the results rep...

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic growth parameters can be determined by DFT and how on this basis macroscopic phenomena can be described. To reach the time and length scales of realistic growt...

The configuration of the gas phase molecule is obtained by density functional theory (DFT) geometry optimization using the generalized gradient approximation (GGA) functional as implemented in the Amsterdam Density Functional (ADF) software [1]. Obtained structures are adapted for adsorption on the surface as explained below. For this purpose we use the semi-empirical Parameterized Model number...

We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics of occupation (density) profiles in the one-dimensional Potts model. In particular, by taking the exact functional for this model we can directly evaluate t...

Phosphatase (APase) enzymes including phytases have broad applications in diagnostic kits, poultryfeeds, biofertilizers and plant nutrition. Because of high levels of sequence diversity among phosphatases,an efficient functional screening method is a crucial requirement for the isolation of the encodinggenes. This study reports a functional cloning screening method for the iso...

The optimized molecular structures, vibrational frequencies and corresponding vibrational assignments of the two planar O-cis and O-trans rotomers of 2,4-, 2,5and 2,6-difluorobenzaldehyde have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set level. The calculations were adapted to the CS symmetries of all the molecu...

The molecular geometry, vibrational frequencies, infrared intensities, Raman scattering activities and several thermodynamic parameters of anilinium nitrate in the ground state have been calculated by both Hartree-Fock (HF) and three density functional theory (DFT) methods (B3LYP, BLYP and B3PW91) using the 6-31G(d) basis set. The results of the optimized molecular structure are presented and c...

Canonical-ensemble Monte Carlo simulation and an improved fundamental-measure theory are applied to calculating the structures and chemical potentials of neutral and associating spherical particles confined in rectangular or corrugated microchannels. It is found that the confinement significantly affects the distributions of neutral spheres in the microchannels, especially at high densities or ...

FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem. The code is based on tricubic polynomials in spherical coordinates. The electron-molecule interaction is treated as a sum of three terms: electrostatic, exchange. and polarisation. The electrostatic te...

The general framework of our project aims to define a coupling between a requirements model expressed in SysML/KAOS and an abstract Event-B formal specification. The functional goals are the basis for the derivation of abstract Event-B specifications, while nonfunctional goals are injected into the obtained abstract Event-B models in order to complete and enrich them. In this paper, we present ...