Electronic Structure Theory for Photo-Induced Spin-Forbidden Dynamics

Abstract

Under this AFOSR Young Investigator award Electronic Structure Theory for Photo-Induced Spin-Forbidden Dynamics (FA9550-15-1-0031), we have developed novel electronic structure theory, algorithms, and programs for solving relativistic quantum mechanical equations based on the so-called Dirac equation. In addition, we have developed a computational tool for computing analytical nuclear forces and derivative couplings for the so-called complete active space second-order perturbation (CASPT2) methods.

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Document Details

Document Type
Technical Report
Publication Date
Aug 29, 2018
Accession Number
AD1061599

Entities

People

  • Toru Shiozaki

Organizations

  • Northwestern University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Air Force
  • Air Force Research Laboratories
  • Chemistry
  • Classification
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computations
  • Contracts
  • Department Of Defense
  • Dynamics
  • Electronic Structure Theory
  • Equations
  • Instructions
  • Molecular Physics
  • Perturbation Theory
  • Quantum Chemistry

Fields of Study

  • Physics

Readers

  • Operations Research
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.
  • Structural Dynamics.

Technology Areas

  • Microelectronics
  • Quantum Computing
  • Space