Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application totrans-Penta-2,4-dieniminium Cation

2018 ◽  
Vol 14 (9) ◽  
pp. 4499-4512 ◽  
Author(s):  
Michael Filatov ◽  
Seung Kyu Min ◽  
Kwang S. Kim
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Nonadiabatic Dynamics ◽  
Functional Theory ◽  
Classical Formalism

Study of Thermodynamic Properties of Superhard w-BC2N

2013 ◽  
Vol 750-752 ◽  
pp. 1141-1145
Author(s):  
Ai Ling Ding ◽  
Feng Li ◽  
Chun Mei Li ◽  
Jing Ao ◽  
Zhi Qian Chen
Keyword(s):  
Density Functional Theory ◽  
Heat Capacity ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Method ◽  
Debye Model ◽  
Theory Method ◽  
Density Approximation ◽  
Functional Theory

We investigate the thermodynamic properties of superhard w-BC2N by using ab initio plane-wave pseudopotential density functional theory method within local density approximation (LDA). Through the quasi-harmonic Debye model, we investigate the thermodynamic properties of w-BC2N. The variation of the thermal expansion, the heat capacity and the Gruneisen parameter γ with pressure P and temperature T, and many other thermodynamic parameters of w-BC2N are obtained systematically.

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