276 citations · 791 across the 22 of their papers we have counts for
7 papers · 1 filter
An efficient hybrid tridiagonal divide-and-conquer algorithm on distributed memory architectures
Shengguo Li, Francois-Henry Rouet, Jie Liu +3
In this paper, an efficient divide-and-conquer (DC) algorithm is proposed for the symmetric tridiagonal matrices based on ScaLAPACK and the hierarchically semiseparable (HSS) matri…
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…
Effect of vacancies on the mechanical properties of zirconium: An ab initio investigation
Xueyan Zhu, Xingyu Gao, Haifeng Song +2
It is well known that the irradiation-induced defects strongly influence the mechanical properties of zirconium (Zr) or its alloys in nuclear reactors. However, how the point defec…
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…