23 citations · 68 across the 8 of their papers we have counts for
9 papers
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…
The optimal particle-mesh interpolation basis
Han Wang, Jun Fang, Xingyu Gao
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is th…
New zirconium hydrides predicted by structure search method based on first principles calculations
Xueyan Zhu, De-Ye Lin, Jun Fang +3
The formation of precipitated zirconium (Zr) hydrides is closely related to the hydrogen embrittlement problem for the cladding materials of pressured water reactors (PWR). In this…
Kaiser-Bessel Basis for the Particle-Mesh Interpolation
Xingyu Gao, Jun Fang, Han Wang
In this work, we introduce the Kaiser-Bessel interpolation basis for the particle-mesh interpolation in the fast Ewald method. A reliable a priori error estimate is developed to me…
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…
Sampling the isothermal-isobaric ensemble by Langevin dynamics
Xingyu Gao, Jun Fang, Han Wang
We present a new method of conducting molecular dynamics simulation in isothermal-isobaric ensemble based on Langevin equations of motion. The stochastic coupling to all particle a…
A Symmetry-based Decomposition Approach to Eigenvalue Problems: Formulation, Discretization, and Implementation
Jun Fang, Xingyu Gao, Aihui Zhou
In this paper, we propose a decomposition approach for eigenvalue problems with spatial symmetries, including the formulation, discretization as well as implementation. This approa…