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A structural modeling approach to solid solutions based on the similar atomic environment
Fuyang Tian, De-Ye Lin, Xingyu Gao +2
Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions ba…
WannierTools: An open-source software package for novel topological materials
QuanSheng Wu, ShengNan Zhang, Hai-Feng Song +2
We present an open-source software package WannierTools, a tool for investigation of novel topological materials. This code works in the tight-binding framework, which can be gener…
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…
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…
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…