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Density functionals for static, dynamical, and strong correlation
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DOI：10.1063/1.4790598.png)
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摘要
En 中文
In this work, our exact-exchange-based static + dynamical correlation density functional [A. D. Becke, J. Chem. Phys. 122, 064101 (2005)] is generalized to include strong correlation, i.e., accurate computations on dissociating chemical systems without breaking space or spin symmetries and without using multi-determinantal reference states. Also, we introduce a strong-correlation benchmark set composed of space-and spin-symmetrized open-shell atoms on which the generalized functional is tested. Initial results are very promising. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4790598]
Keyword:
INHOMOGENEOUS ELECTRON-GAS
EXCHANGE-CORRELATION FUNCTIONALS
COORDINATE-SPACE MODEL
POLYATOMIC-MOLECULES
NUMERICAL-SOLUTION
CORRELATION-ENERGY
APPROXIMATION
EQUATION
SYSTEMS
SET
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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