Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory
-
- Ayako Nakata
- First-Principles Simulation Group, Nano-Theory Field, International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
-
- Yasunori Futamura
- Department of Computer Science, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573, Japan
-
- Tetsuya Sakurai
- Department of Computer Science, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573, Japan
-
- David R Bowler
- Department of Physics & Astronomy, University College London, Gower Street, London WC1E 6BT, U.K.
-
- Tsuyoshi Miyazaki
- First-Principles Simulation Group, Nano-Theory Field, International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
この論文をさがす
説明
We propose an efficient way to calculate the electronic structure of large systems by combining a large-scale first-principles density functional theory code, Conquest, and an efficient interior eigenproblem solver, the Sakurai-Sugiura method. The electronic Hamiltonian and charge density of large systems are obtained by \conquest and the eigenstates of the Hamiltonians are then obtained by the Sakurai-Sugiura method. Applications to a hydrated DNA system, and adsorbed P2 molecules and Ge hut clusters on large Si substrates demonstrate the applicability of this combination on systems with 10,000+ atoms with high accuracy and efficiency.
Submitted to J. Chem. Theor. Comput
収録刊行物
-
- Journal of Chemical Theory and Computation
-
Journal of Chemical Theory and Computation 13 (9), 4146-4153, 2017-08-11
American Chemical Society (ACS)