Showing papers by "Paolo Giannozzi published in 1989"
TL;DR: In this article, the ground state of Cs2 and Cs+2 was calculated in the local spin density approximation of density functional theory, and different approximations for the core electrons in the derivation of ab initio norm-conserving pseudopotentials.
Abstract: We present the results of several calculations of the ground state of Cs2 and Cs+2 performed in the local‐spin‐density approximation of density functional theory, and using different approximations for the core electrons in the derivation of ab initio norm‐conserving pseudopotentials. We investigate the influence of both core polarization and relativistic effects on the molecular bonding, which turns out to be of minor importance for the determination of the equilibrium characteristics. We find that in order to guarantee an accurate description within the one‐electron scheme, one must avoid the usual ‘‘linear’’ approximation of the exchange‐correlation functional in the derivation of the pseudopotentials. This introduces significant errors for Cs and most probably for all one‐electron systems.
19 citations
01 Jan 1989
TL;DR: In this article, the authors present some very recent results on small semiconductor aggregates with special reference to calculations of equilibrium shapes and temperature effects, as well as results of simulations on alkali-metal microclusters.
Abstract: The study of the structural and electronic properties of microclusters is a field of growing interest. Ab-initio molecular dynamics has provided a new and important tool for the theoretical approach to these questions. Here we present some very recent results on small semiconductor aggregates with special reference to calculations of equilibrium shapes and temperature effects. Results of simulations on alkali-metal microclusters are briefly mentioned.
3 citations
TL;DR: In this paper, an attempt to find a quantitative relationship between magnetic transition temperature and conduction states properties in metallic materials is presented, where the exchange interaction among magnetic moments is assumed to be of the Anderson's s-f type and the conduction state has s-d orbital character.
1 citations
01 Jan 1989
TL;DR: In this paper, the authors present some very recent results on small semiconductor aggregates with special reference to calculations of equilibrium shapes and temperature effects, as well as results of simulations on alkali-metal microclusters.
Abstract: The study of the structural and electronic properties of microclusters is a field of growing interest. Ab-initio molecular dynamics has provided a new and important tool for the theoretical approach to these questions. Here we present some very recent results on small semiconductor aggregates with special reference to calculations of equilibrium shapes and temperature effects. Results of simulations on alkali-metal microclusters are briefly mentioned.