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QED‐SCF, MCSCF, and coupled‐cluster methods in quantum chemistry
Author(s) -
Ohsaku Tadafumi,
Yamaguchi Kizashi
Publication year - 2001
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.10017
Subject(s) - quantum chemistry , coupled cluster , chemistry , atomic orbital , quantum , parity (physics) , quantum mechanics , physics , basis (linear algebra) , wave function , electron , computational chemistry , molecule , supramolecular chemistry , geometry , mathematics
We investigate a method of combining the techniques of quantum chemistry with QED. In our theory, we treat the N‐electron system and the Dirac sea on an equal footing; we regard both of them as the dynamical degrees of freedom of a many‐body system. After the introduction of our QED‐SCF method, the QED‐SCF solutions are classified on the basis of group‐theoretical operations such as time‐reversal, parity and O (3) rotational symmetry. The natural orbitals of general QED‐SCF solutions are determined by diagonalizing the first‐order density matrix. Thus, we obtain the possibility of treating the system under strong QED effect by the methods of quantum chemistry, such as QED‐MCSCF and QED coupled‐cluster approaches. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001