Ab initio molecular dynamics simulations of structural change in liquid Se30Te70 from low- to high-density phases

2010 ◽  
Vol 405 (16) ◽  
pp. 3342-3349 ◽  
Author(s):  
Gang Zhao ◽  
Yue Zhao ◽  
Yubing Wang ◽  
Haifeng Mu
Keyword(s):  
Molecular Dynamics ◽  
Structural Change ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
High Density ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Born-Oppenheimer molecular dynamics simulations on structures of high-density and low-density water: A comparison of the SCAN meta-GGA and PBE GGA functionals

2020 ◽  
Author(s):  
Mengli Li ◽  
Lu Chen ◽  
Lirong Gui ◽  
Shuo Cao ◽  
Di Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
High Density ◽  
Ab Initio Molecular Dynamics ◽  
Low Density ◽  
Dynamics Simulations

Using Born-Oppenheimer ab initio molecular dynamics (BOAIMD) simulations, the high-density water (HDW) and low-density water (LDW) structures based on SCAN meta-GGA are compared with those based on PBE GGA. Compared...

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