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Time-Dependent Multilevel Density Functional Theory
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DOI：10.1021/acs.jctc.4c00041.png)
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Abstract
En 中文
We present a novel three-layer approach based on multilevel density functional theory (MLDFT) and polarizable molecular mechanics to simulate the electronic excitations of chemical systems embedded in an external environment within the time-dependent DFT formalism. In our method, the electronic structure of a target system, the chromophore, is determined in the field of an embedded inactive layer, which is treated as frozen. Long-range interactions are described by employing the polarizable fluctuating charge (FQ) force field. The resulting MLDFT/FQ thus accurately describes both electrostatics (and polarization) and non-electrostatic target-environment interactions. The robustness and reliability of the approach are demonstrated by comparing our results with experimental data reported for various organic molecules in solution.
Keywords:
CHARGE FORCE-FIELDS
LINEAR-RESPONSE
EMBEDDING THEORY
HARTREE-FOCK
FRAGMENTATION
ENERGIES
POTENTIALS
TRANSITION
SOLVATION
MECHANICS
Journal
IF:
5.5
Papers:
1.1W
Citations:
5.4W