As a method of quantum simulation for large systems with surfaces and inhomogenieties, the density functional molecular dynamics is applied to the hydrogen plasma in the domain of liquid metallic hydrogen and the performance of a PC cluster is measured. Usefulness of relatively small scale PC cluter is shown even without much efforts in tuning the programs for parallel computation
International audienceWe present a study of statistical static and dynamic properties of local elect...
In this work, we investigate matter under extreme conditions, the systematic study of which has only...
Methods for including quantum mechanical effects in molecular dynamics (MD) simulations are discusse...
As a method of quantum simulation for large systems with surfaces and inhomogenieties, the density f...
Density functional molecular dynamics method is applied to hydrogen plasma in the domain of liquid m...
We use a two-fluid model combining the quantum Green's function technique for the electrons and a cl...
Despite intense research, the properties of strongly coupled Coulomb systems have not yet been compl...
Within the framework of finite temperature DFT, we present and assess a novel multiscale re-cursion ...
Author Institution: Department of Chemistry, University of Waterloo, Waterloo, Ontario; N2L 3G1, Can...
A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distrib...
Despite intense research, the properties of strongly coupled Coulomb systems have not yet been compl...
A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distrib...
Molecular dynamics simulation is a well-established techniquefor modelling complex many-particle sys...
Within the framework of finite temperature DFT, we present and assess a novel multiscale recursion m...
In the past decade, developments of computational technology around density functional theory (DFT) ...
International audienceWe present a study of statistical static and dynamic properties of local elect...
In this work, we investigate matter under extreme conditions, the systematic study of which has only...
Methods for including quantum mechanical effects in molecular dynamics (MD) simulations are discusse...
As a method of quantum simulation for large systems with surfaces and inhomogenieties, the density f...
Density functional molecular dynamics method is applied to hydrogen plasma in the domain of liquid m...
We use a two-fluid model combining the quantum Green's function technique for the electrons and a cl...
Despite intense research, the properties of strongly coupled Coulomb systems have not yet been compl...
Within the framework of finite temperature DFT, we present and assess a novel multiscale re-cursion ...
Author Institution: Department of Chemistry, University of Waterloo, Waterloo, Ontario; N2L 3G1, Can...
A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distrib...
Despite intense research, the properties of strongly coupled Coulomb systems have not yet been compl...
A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distrib...
Molecular dynamics simulation is a well-established techniquefor modelling complex many-particle sys...
Within the framework of finite temperature DFT, we present and assess a novel multiscale recursion m...
In the past decade, developments of computational technology around density functional theory (DFT) ...
International audienceWe present a study of statistical static and dynamic properties of local elect...
In this work, we investigate matter under extreme conditions, the systematic study of which has only...
Methods for including quantum mechanical effects in molecular dynamics (MD) simulations are discusse...