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

An Equation of State of Amorphous β-Boron under High Pressure.

2011 ◽  
Vol 172-174 ◽  
pp. 1220-1221 ◽  
Author(s):  
Bruno Siberchicot ◽  
Jean Clérouin
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Equation Of State ◽  
Ambient Temperature ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Amorphous Boron ◽  
Dynamics Simulations

Beyond 100 GPa at ambient temperature, β-boron exhibits an amorphization [1]. This paper presents Quantum Molecular Dynamics simulations of the equation of state (EoS) of amorphous boron under pressure.

Quantum molecular dynamics simulations of liquid alkalies

1994 ◽  
Vol 101 (8) ◽  
pp. 7048-7057 ◽  
Author(s):  
D. L. Lynch ◽  
N. Troullier ◽  
J. D. Kress ◽  
L. A. Collins
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

2014 ◽  
Vol 140 (18) ◽  
pp. 18A529 ◽  
Author(s):  
Fuyuki Shimojo ◽  
Shinnosuke Hattori ◽  
Rajiv K. Kalia ◽  
Manaschai Kunaseth ◽  
Weiwei Mou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
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.

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