Add to ORKGTwo series of first-principles molecular dynamics simulations have been carried out in the framework of the density functional theory on a large system consisting of 240 GeO 2 atoms. The entire temperature range 10-4000K has been covered by ab-initio simulations on the same initial configuration using two different norm conserving pseudopotentials with the BLYP exchange-correlation functional. The results are compared with experimental data
We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics a...
Molecular dynamics (MD) simulations are conducted to determine non-equilibrium energy accommodation ...
We study the role of finite-temperature exchange-correlation functional in an ab initio molecular dy...
Two series of first-principles molecular dynamics simulations have been carried out in the framework...
First-principles molecular dynamics simulations have been carried out for a relatively large system ...
We made a series of molecular dynamic simulations to get a representative, high temperature GeO2 sys...
A BSTRACT . As part of a process aimed to get data for the widest possible high pressures range, a ...
Ab initio molecular dynamics calculations are adapted to treat dense plasmas for temperatures exceed...
We have investigated the high-pressure and high-temperature behavior of GeO2 with the help of extens...
We used molecular dynamics (MD) simulation to clarify the structure and dynamics in GeO2 liquid. MD ...
Atomic-scale materials modelling based on first-principles quantum mechanics is playing an important...
Warm dense matter (WDM) is a high energy phase between solids and plasmas, with characteristics of b...
A molecular dynamics (MD) study of the static and dynamic properties of molten and glassy germanium ...
A series of Ab-initio molecular simulations oriented to get a first qualitative picture have been pe...
Germaniumdioxid (GeO2) ist ein Glasbildner, der wie das homologe SiO2 ein ungeordnetes tetraedrische...
We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics a...
Molecular dynamics (MD) simulations are conducted to determine non-equilibrium energy accommodation ...
We study the role of finite-temperature exchange-correlation functional in an ab initio molecular dy...
Two series of first-principles molecular dynamics simulations have been carried out in the framework...
First-principles molecular dynamics simulations have been carried out for a relatively large system ...
We made a series of molecular dynamic simulations to get a representative, high temperature GeO2 sys...
A BSTRACT . As part of a process aimed to get data for the widest possible high pressures range, a ...
Ab initio molecular dynamics calculations are adapted to treat dense plasmas for temperatures exceed...
We have investigated the high-pressure and high-temperature behavior of GeO2 with the help of extens...
We used molecular dynamics (MD) simulation to clarify the structure and dynamics in GeO2 liquid. MD ...
Atomic-scale materials modelling based on first-principles quantum mechanics is playing an important...
Warm dense matter (WDM) is a high energy phase between solids and plasmas, with characteristics of b...
A molecular dynamics (MD) study of the static and dynamic properties of molten and glassy germanium ...
A series of Ab-initio molecular simulations oriented to get a first qualitative picture have been pe...
Germaniumdioxid (GeO2) ist ein Glasbildner, der wie das homologe SiO2 ein ungeordnetes tetraedrische...
We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics a...
Molecular dynamics (MD) simulations are conducted to determine non-equilibrium energy accommodation ...
We study the role of finite-temperature exchange-correlation functional in an ab initio molecular dy...