Guilleumas, M. Dalfovo, F. Oberosler, I. Pitaevskii, L. Stringari, S.
Published in
Journal of Low Temperature Physics

We study the scattering of atoms, rotons and phonons at the free surface of superfluid4He. We calculate the evaporation, condensation and reflection probabilities in the framework of linearized time dependent density functional theory accounting for elastic one-to-one processes. We explore the angular dependence of the scattering probabilities show...

Nonella, Marco
Published in
Photosynthesis Research

In the present study, the first quantum chemical calculations of structures and vibrational spectra of radicals of 1,4-naphthoquinone and 2-methoxy-1,4-benzoquinone that account for electron correlation are presented. In the case of 1,4-naphthoquinone a good agreement between calculated vibrational frequencies and 18O-shifts of the 1,4-naphthoquino...

Gonzales, Nick O. Chakraborty, Arup K. Bell, Alexis T.
Published in
Catalysis Letters

Density functional theory calculations have been carried out to establish the influence of mono- and polyvalent cations on the Brønsted acidity of H-ZSM-5. The zeolite was modeled as a cluster containing 41-45 atoms, in the center of which is an Al(1)(OH)SiOAl(2)(OM)unit, where M+ = H+, Li+, Na+, K+, Ca(OH)+, AlO+, Al(OH)+2. The local geometry of t...

Barranco, M. Garcias, F. Serra, Ll. Casas, M.
Published in
Journal of Low Temperature Physics

In the framework of finite range density functional theory, we have investigated the ground state properties and collective excitations of3HeNdrops doped with inert gas atoms and SF6molecules. As in the4HeN+SF6case, the dipole energies of these drops go smoothly to zero as a function of N, indicating that the impurity is located in the bulk of the ...

Göltl, F. Sautet, P.
Published in
Comprehensive Inorganic Chemistry II

In the last years Density Functional Theory (DFT) has become the most popular method within electronic structure calculations, and this is especially true in the field of applications to heterogeneous catalysis. In this chapter, we introduce the theoretical foundations of the quantum mechanical many electron problem. This is followed by an introduc...

Zvyagin, I. P. Ormont, M. A.
Published in
Semiconductors

The energy spectrum of electrons in doped, intentionally disordered superlattices is calculated with allowance for the Coulomb fields generated by the redistribution of electrons among the quantum wells. An approach based on density functional theory is used in conjunction with a numerical technique to investigate the influence of screening on the ...

Kollmar, Christian
Published in
Zeitschrift für Naturforschung A

A simplified molecular orbital (MO) formalism based on density functional theory is developed. Starting from the same energy expression as Kohn-Sham theory the electronic density is expanded in terms of atomic mono-center densities. Application of the variational principle leads to a secular matrix with a particularly transparent structure which al...

Sen, K. D.
Published in
Resonance

Bokanowski, Olivier
Published in
Journal of Mathematical Chemistry

We prove a new type of N-representability result: given a totally symmetric density function ρ, we construct a wavefunction Ψ such that the totally symmetric part of \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setle...

Ambrosch-Draxl, Claudia Kouba, Robert
Published in
Journal of Low Temperature Physics

The pressure dependence of crystal structure and vibrational properties of YBa2Cu3O7is investigated by first-principles calculations based on density functional theory. We have determined the optimized geometry for different unit cell volumes by relaxing the atoms to their force-free positions. The tendency of altered bond strength with pressure is...