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Showing 2016 · physics.comp-phShow all
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physics.comp-ph2016
Improved Fluid Perturbation Theory: Equation of state for Fluid Xenon
Qiong Li, Hai-Feng Liu, Gong-Mu Zhang +3
The traditional fluid perturbation theory is improved by taking electronic excitations and ionizations into account, in the framework of average ion spheres. It is applied to calcu…
physics.comp-ph2016★ 21 cited
On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics
Jun Fang, Xingyu Gao, Haifeng Song +1
Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD…
physics.comp-ph2016★ 13 cited
Parallel 3-dim fast Fourier transforms with load balancing of the plane waves
Xingyu Gao, Zeyao Mo, Jun Fang +1
The plane wave method is most widely used for solving the Kohn-Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) t…