Structure, equation of state and elasticity of crystalline HNIW by molecular dynamics simulations

2011 ◽  
Vol 406 (15-16) ◽  
pp. 2925-2930 ◽  
Author(s):  
Jia-Jin Tan ◽  
Guang-Fu Ji ◽  
Xiang-Rong Chen ◽  
Zhe Li
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Molecular Dynamics Simulations ◽  
Structure Equation ◽  
Dynamics Simulations

Equation of state of water based on the SCAN meta-GGA density functional

2020 ◽  
Vol 22 (8) ◽  
pp. 4626-4631 ◽  
Author(s):  
Gang Zhao ◽  
Shuyi Shi ◽  
Huijuan Xie ◽  
Qiushuang Xu ◽  
Mingcui Ding ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
State Of Water ◽  
Water Based ◽  
Dynamics Simulations ◽  
Better Than

By ab initio molecular dynamics simulations, the newly developed SCAN meta-GGA functional is proved better than the widely used PBE-GGA functional in describing the equation of state of water.

Quantum molecular dynamics simulations of equation of state of warm dense ethane

2016 ◽  
Vol 23 (9) ◽  
pp. 092706
Author(s):  
Chuan-Ying Li ◽  
Cong Wang ◽  
Yong-Sheng Li ◽  
Da-Fang Li ◽  
Zi Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations

Size dependence of the equation of state for Ne nanoclusters from an effective two-body potential via molecular dynamics simulations

RSC Advances ◽  
2015 ◽  
Vol 5 (15) ◽  
pp. 11297-11308 ◽  
Author(s):  
Hamed Akbarzadeh ◽  
Mohsen Abbaspour
Keyword(s):  
Molecular Dynamics ◽  
Particle Size ◽  
Equation Of State ◽  
Molecular Dynamics Simulations ◽  
Size Dependence ◽  
Hartree Fock ◽  
Dynamics Simulations ◽  
Body Potential

In this paper we have extended the equation of state (EoS) in terms of particle size for Ne nanoclusters using an effective two-body Hartree–Fock dispersion (HFD)-like potential by molecular dynamics simulations.

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