4 citations · 5 across the 2 of their papers we have counts for
7 papers
An efficient time-stepping scheme for ab initio molecular dynamics simulations
Eiji Tsuchida
In ab initio molecular dynamics simulations of real-world problems, the simple Verlet method is still widely used for integrating the equations of motion, while more efficient algo…
Stabilization of Ab Initio Molecular Dynamics Simulations at Large Time Steps
Eiji Tsuchida
The Verlet method is still widely used to integrate the equations of motion in ab initio molecular dynamics simulations. We show that the stability limit of the Verlet method may b…
Iterative diagonalization of symmetric matrices in mixed precision
Eiji Tsuchida, Yoong-Kee Choe
Diagonalization of a large matrix is the computational bottleneck in many applications such as electronic structure calculations. We show that a speedup of over 30% can be achieved…
Ab initio mass tensor molecular dynamics
Eiji Tsuchida
Mass tensor molecular dynamics was first introduced by Bennett [J. Comput. Phys. 19, 267 (1975)] for efficient sampling of phase space through the use of generalized atomic masses.…
Augmented orbital minimization method for linear scaling electronic structure calculations
Eiji Tsuchida
We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additio…
An efficient algorithm for electronic-structure calculations
Eiji Tsuchida
We show how to adapt the quasi-Newton method to the electronic-structure calculations using systematic basis sets. Our implementation requires less iterations than the conjugate gr…