Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 10, Issue 9, Pages 3738-3744Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct5004753
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Funding
- Office of Basic Energy Sciences, U.S. Department of Energy [DE-FG02-13ER16398]
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We present ab initio theory and efficient algorithms for computing model Hamiltonians of excited-state dynamics in the quasi-diabatic representation. The method is based on a recently developed multiconfiguration electronic structure method, called the active space decomposition method (ASD), in which quasi-diabatic basis states are constructed from physical fragment states. An efficient tree-based algorithm is presented for computing and reusing intermediate tensors appearing in the ASD model. Parallel scalability and wall times are reported to attest the efficiency of our program. Applications to electron, hole, and triplet energy transfers in molecular dimers are presented, demonstrating its versatility.
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