Premium
Atomic decomposition of identity: General formalism for population analysis and energy decomposition
Author(s) -
Mayer I.,
Hamza A.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20561
Subject(s) - formalism (music) , decomposition , population , quantum , statistical physics , theoretical physics , computational chemistry , quantum mechanics , chemistry , physics , mathematics , art , musical , demography , organic chemistry , sociology , visual arts
The concept of “atomic resolution of identity” has been introduced, leading to a very simple general formalism for generating different decomposition schemes of molecular quantities. Thus, different population analysis and energy partitioning schemes can be treated as special cases of a common framework. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom