Quasi-diabatic states from active space decomposition

Shane M. Parker*, Toru Shiozaki

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)3738-3744
Number of pages7
JournalJournal of Chemical Theory and Computation
Issue number9
StatePublished - Sep 9 2014

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry


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