Self-consistent field for fragmented quantum mechanical model of large molecular systems-Reference-Cited by-同舟云学术

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Self-consistent field for fragmented quantum mechanical model of large molecular systems

Published:2015-11-17 Issue:3 Volume:37 Page:321-326
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Jin Yingdi¹²,Su Neil Qiang³,Xu Xin³,Hu Hao²⁴

Affiliation:

1. Hefei National Lab for Physical Science at Microscale, University of Science and Technology of China; Hefei Anhui 230026 China

2. Department of Chemistry; University of Hong Kong; Hong Kong

3. Department of Chemistry; Fudan University; Shanghai 200433 China

4. The University of Hong Kong-Shenzhen Institute of Research and Innovation; Shenzhen China

Funder

National Science Foundation of China

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference15 articles.

1. Direct calculation of electron density in density-functional theory

2. Linear scaling electronic structure methods

3. K. Kitaura E. Ikeo T. Asada T. Nakano M. Uebayasi Chem. Phys. Lett 1999 313 701

4. Fragmentation Methods: A Route to Accurate Calculations on Large Systems

5. Fragment Quantum Mechanical Calculation of Proteins and Its Applications

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1. Scalable ab initio fragmentation methods based on a truncated expansion of the non-orthogonal molecular orbital model;The Journal of Chemical Physics;2021-10-21

2. t-C8B2N2: A potential superhard material;Chemical Physics Letters;2017-02

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