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Energy decomposition analysis method using density matrix formulation
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DOI：10.1063/5.0202787.png)
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Abstract
En 中文
In this work, an energy decomposition analysis (EDA) method with the strategy of density matrix, called DM-EDA, is proposed on the basis of single reference electronic structure calculations. Different from traditional EDA methods, instead of an intermediate state wave function, the EDA terms in DM-EDA are expressed in the forms of the density matrix. This method can be carried out with various kinds of density matrices. With the efficient implementation, DM-EDA not only greatly improves the computational efficiency but also provides quantitative knowledge of intermolecular interactions with a large number of monomers.
Keywords:
ADAPTED PERTURBATION-THEORY
INTERMOLECULAR INTERACTIONS
FUNCTIONAL THEORY
IMPLEMENTATION
EFFICIENT
SCHEME
OPTIMIZATION
ALGORITHM
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W
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Cited Papers
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Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions
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