Zobrazeno 1 - 10
of 116
pro vyhledávání: '"Tsuchida, Eiji"'
Publikováno v:
In Journal of Magnetism and Magnetic Materials 15 March 2024 594
Publikováno v:
In Journal of Energy Storage 20 November 2023 72 Part B
Autor:
Tsuchida, Eiji
Publikováno v:
In Computational and Theoretical Chemistry September 2023 1227
Autor:
Tsuchida, Eiji
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 algorithms are routinely used in classical molecular dynamics. We show tha
Externí odkaz:
http://arxiv.org/abs/1511.01979
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Autor:
Tsuchida, Eiji
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 be significantly increased by setting an upper limit on the kinetic ene
Externí odkaz:
http://arxiv.org/abs/1409.6849
Autor:
Tsuchida, Eiji, Choe, Yoong-Kee
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 by exploiting 32-bit floating point operations, while keeping 64-bit
Externí odkaz:
http://arxiv.org/abs/1108.4509
Autor:
Tsuchida, Eiji
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. Here, we show how to apply this method to ab initio molecular dynamic
Externí odkaz:
http://arxiv.org/abs/1009.4087
Autor:
Tsuchida, Eiji
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 additional constraints, thus eliminating the redundancy of the orbitals. The
Externí odkaz:
http://arxiv.org/abs/cond-mat/0608024
Autor:
Tsuchida, Eiji
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 gradient method, while the computational cost per iteration is much lowe
Externí odkaz:
http://arxiv.org/abs/cond-mat/0111199