Wave packet molecular dynamics-density functional theory method for non-ideal plasma and warm dense matter simulations

2019 ◽  
Vol 59 (4-5) ◽  
pp. e201800179 ◽  
Author(s):  
Yaroslav S. Lavrinenko ◽  
Igor V. Morozov ◽  
Ilya A. Valuev
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Wave Packet ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Dense Matter ◽  
Theory Method ◽  
Warm Dense Matter ◽  
Functional Theory ◽  
Ideal Plasma

Equilibrium properties of warm dense deuterium calculated by the wave packet molecular dynamics and density functional theory method

2021 ◽  
Vol 104 (4) ◽  
Author(s):  
Yaroslav Lavrinenko ◽  
Pavel R. Levashov ◽  
Dmitry V. Minakov ◽  
Igor V. Morozov ◽  
Ilya A. Valuev
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Wave Packet ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory

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.

Vibrational spectroscopic studies on 2′-3′-didehydro-2′-3′-dideoxythymidine using density functional theory method

2014 ◽  
Vol 1059 ◽  
pp. 185-192 ◽  
Author(s):  
G.R. Ramkumaar ◽  
S. Srinivasan ◽  
T.J. Bhoopathy ◽  
S. Gunasekaran ◽  
B. Prameena
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Spectroscopic Studies ◽  
Theory Method ◽  
Functional Theory

Quantum chemical calculations of $$\hbox {Cr}_{2}\hbox {O}_{3}/\hbox {SnO}_{2}$$ Cr 2 O 3 / SnO 2 using density functional theory method

Pramana ◽  
2018 ◽  
Vol 90 (3) ◽  
Author(s):  
K Rackesh Jawaher ◽  
R Indirajith ◽  
S Krishnan ◽  
R Robert ◽  
S Jerome Das
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory
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