TY - JOUR
T1 - Time-dependent density functional theory within the Tamm-Dancoff approximation
AU - Hirata, So
AU - Head-Gordon, Martin
N1 - Funding Information:
One of the authors (S.H.) is indebted to the Japan Society for the Promotion of Science for a Research Fellowship for Young Scientists. This work was supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences Division of the US Department of Energy, under Contract No. DE-AC03-76SF00098.
Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 1999/12/3
Y1 - 1999/12/3
N2 - A computationally simple method for molecular excited states, namely, the Tamm-Dancoff approximation to time-dependent density functional theory, is proposed and implemented. This method yields excitation energies for several closed- and open-shell molecules that are essentially of the same quality as those obtained from time-dependent density functional theory itself, when the same exchange-correlation functional is used.
AB - A computationally simple method for molecular excited states, namely, the Tamm-Dancoff approximation to time-dependent density functional theory, is proposed and implemented. This method yields excitation energies for several closed- and open-shell molecules that are essentially of the same quality as those obtained from time-dependent density functional theory itself, when the same exchange-correlation functional is used.
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U2 - 10.1016/S0009-2614(99)01149-5
DO - 10.1016/S0009-2614(99)01149-5
M3 - Article
AN - SCOPUS:0001260561
SN - 0009-2614
VL - 314
SP - 291
EP - 299
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -