Reference : Ab initio simulations of liquid semiconductors using the pseudopotential-density functio...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physical, chemical, mathematical & earth Sciences : Chemistry
Ab initio simulations of liquid semiconductors using the pseudopotential-density functional method
Chelikowsky, J. R. [> > > >]
Derby, J. J. [> > > >]
Godlevsky, V. V. [> > > >]
Jain, M. [> > > >]
Raty, Jean-Yves mailto [Université de Liège - ULg > Département de physique > Physique de la matière condensée]
Journal of Physics : Condensed Matter
Institute of Physics
Yes (verified by ORBi)
United Kingdom
[en] General or Review, Theoretical or Mathematical/ ab initio calculations ; band structure ; bonds (chemical) ; density functional theory ; electron correlations ; exchange interactions (electron) ; liquid semiconductors ; many-body problems ; molecular dynamics method ; potential energy functions ; pseudopotential methods ; reviews/ review ; ab initio simulations ; liquid semiconductors ; pseudopotential-density functional method ; ensemble averages ; molecular dynamics simulations ; interatomic forces ; chemical bond ; strong covalent component ; pairwise interatomic potentials ; many-body potentials ; hybridization ; classical interatomic potentials ; quantum forces ; exchange terms ; correlation terms ; effective one-electron potential ; MDM/ A7125L Electronic structure of liquid metals and semiconductors and their alloys A7115A Ab initio calculations (condensed matter electronic structure) A7115H Pseudopotential methods (condensed matter electronic structure) A0130R Reviews and tutorial papers ; resource letters A7115M Density functional theory, local density approximation (condensed matter electronic structure) A7115Q Molecular dynamics calculations and other numerical simulations (condensed matter electronic structure) A7145G Exchange, correlation, dielectric and magnetic functions, plasmons
[en] One of the most difficult problems in condensed matter physics is describing the microscopic nature of the liquid state. Owing to the dynamical nature of the liquid state, it is not possible to discuss a particular microscopic structure; only ensemble averages can be specified. Such averages can be performed via well crafted molecular dynamics simulations: the length of the simulation, the size of the ensemble and the nature of the interatomic forces must all be carefully analysed. Historically, a problematic issue in doing such simulations is that of how to describe the interatomic forces in the liquid state. This matter is especially challenging for the melt of semiconductors, such as silicon or gallium arsenide, where the chemical bond contains a strong covalent component. It is difficult to use pairwise interatomic potentials in such cases. Although many-body potentials can be utilized for simulations of these materials, one must map quantum phenomena such as hybridization onto classical interatomic potentials. This mapping is complex and difficult. In this review, we illustrate how one can avoid this problem by utilizing quantum forces to simulate liquids. Our focus is on the pseudopotential-density functional method. Within the pseudopotential method, only the valence electrons are explicitly treated and within the density functional theory, exchange and correlation terms are mapped onto an effective one-electron potential
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