276 citations · 791 across the 22 of their papers we have counts for
5 papers · 1 filter
An adaptive planewave method for electronic structure calculations
Beilei Liu, Huajie Chen, Geneviève Dusson +2
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error…
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…
Multiple Staggered Mesh Ewald: Boosting the Accuracy of the Smooth Particle Mesh Ewald Method
Han Wang, Xingyu Gao, Jun Fang
The smooth particle mesh Ewald (SPME) method is the standard method for computing the electrostatic interactions in the molecular simulations. In this work, the multiple staggered…
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…