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Title: A method of orbital analysis for large-scale first-principles simulations

An efficient method of calculating the natural bond orbitals (NBOs) based on a truncation of the entire density matrix of a whole system is presented for large-scale density functional theory calculations. The method recovers an orbital picture for O(N) electronic structure methods which directly evaluate the density matrix without using Kohn-Sham orbitals, thus enabling quantitative analysis of chemical reactions in large-scale systems in the language of localized Lewis-type chemical bonds. With the density matrix calculated by either an exact diagonalization or O(N) method, the computational cost is O(1) for the calculation of NBOs associated with a local region where a chemical reaction takes place. As an illustration of the method, we demonstrate how an electronic structure in a local region of interest can be analyzed by NBOs in a large-scale first-principles molecular dynamics simulation for a liquid electrolyte bulk model (propylene carbonate + LiBF{sub 4})
Authors:
 [1] ;  [2] ;  [3]
  1. Advanced Materials Laboratory, Nissan Research Center, Nissan Motor Co., Ltd., 1 Natsushima-cho, Yokosuka, Kanagawa 237-8523 (Japan)
  2. Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan)
  3. Research Center for Simulation Science (RCSS), Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan)
Publication Date:
OSTI Identifier:
22311383
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CARBONIC ACID ESTERS; CHEMICAL BONDS; CHEMICAL REACTIONS; DENSITY FUNCTIONAL METHOD; DENSITY MATRIX; ELECTROLYTES; ELECTRONIC STRUCTURE; LIQUIDS; MOLECULAR DYNAMICS METHOD; SIMULATION