A simple scaling law for the equation of state and the radial distribution functions calculated by density-functional theory molecular dynamics

2018 ◽  
Vol 25 (6) ◽  
pp. 060702 ◽  
Author(s):  
J.-F. Danel ◽  
L. Kazandjian
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Equation Of State ◽  
Radial Distribution ◽  
Density Functional ◽  
Scaling Law ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Functional Theory ◽  
Simple Scaling

scholarly journals Modeling giant planets and brown dwarfs

2010 ◽  
Vol 6 (S276) ◽  
pp. 473-474
Author(s):  
Andreas Becker ◽  
Nadine Nettelmann ◽  
Ulrike Kramm ◽  
Winfried Lorenzen ◽  
Martin French ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
High Pressure ◽  
Equation Of State ◽  
Density Functional ◽  
Brown Dwarfs ◽  
Md Simulations ◽  
Giant Planets ◽  
Functional Theory ◽  
State Data

AbstractWe present new results in modeling the interiors of Giant Planets (GP) and Brown Dwarfs (BD). In general models of the interior rely on equation of state data for planetary materials which have considerable uncertainties in the high-pressure domain. Our calculations are based on ab initio equation of state (EOS) data for hydrogen, helium, hydrogen-helium mixtures and water as the representative of all heavier elements or ices using finite-temperature density functional theory molecular dynamics (FT-DFT-MD) simulations. We compare results for the BD Gliese 229B calculated with Saumon-Chabrier-Van Horn EOS (SCVH95) and our EOS data.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

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