23 citations · 89 across the 7 of their papers we have counts for
7 papers
Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems
Yuzhi Zhou, Han Wang, Yu Liu +2
Kerker preconditioner, based on the dielectric function of homogeneous electron gas, is designed to accelerate the self-consistent field (SCF) iteration in the density functional t…
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…
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…