Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory-Reference-Cited by-同舟云学术

Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory

Published:2017-08-11 Issue:9 Volume:13 Page:4146-4153
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nakata Ayako¹^ORCID,Futamura Yasunori²^ORCID,Sakurai Tetsuya²³^ORCID,Bowler David R⁴⁵⁶,Miyazaki Tsuyoshi¹⁴^ORCID

Affiliation:

1. 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

2. Department of Computer Science, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573, Japan

3. CREST, Japan Science and Technology Agency, 4-1-8 Hon-cho, Kawaguchi, Saitama 332-0012, Japan

4. Department of Physics & Astronomy, University College London, Gower Street, London WC1E 6BT, U.K.

5. WPI-MANA, National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan

6. London Centre for Nanotechnology, University College London, 17-19 Gordon Street, London WC1H 0AH, U.K.

Funder

Ministry of Education, Culture, Sports, Science and Technology

Japan Society for the Promotion of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00385

Reference40 articles.

1. Linear-scaling density-functional-theory technique: The density-matrix approach

2. Recent progress with large-scaleab initio calculations: the CONQUEST code

3. Calculations for millions of atoms with density functional theory: linear scaling shows its potential

4. Large-scale DFT simulations with a linear-scaling DFT code CONQUEST on K-computer

5. Parallel sparse matrix multiplication for linear scaling electronic structure calculations

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