Non-Hermitian Quantum Mechanics for Chemistry and Catalysis
Abstract
The major goal of the proposed research program was to develop new robust electronic structure theory methods exploiting non-Hermitian quantum mechanics approaches for describing energies and widths of the metastable electronic state, as well as to implement efficient methods for describing nuclear dynamics in metastable electronic states. Complex absorbing potential (CAP) is one of the most commonly used non-Hermitian quantum mechanics method for evaluating resonance parameters in molecular systems. The proposed developments were aimed at address two remaining challenges associated with the method. The first is the high computational cost stemming from the need for multiple electronic structure calculations for evaluating a single electronic resonance energy and width: the resonance energy and width are identified as a real and imaginary part at the stationary point of the so-called eta-trajectory, a series of complex Siegert eigenvalues computed for different values of the CAP strength parameter, eta (eta-trajectory). The second remaining challenge is often cumbersome analysis of the eta-trajectory done to locate a stationary point as the trajectories often exhibit several stationary points or do not exhibit a well pronounced stationary point. We propose several developments that address these challenges.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 17, 2022
- Accession Number
- AD1192466
Entities
People
- Ksenia B. Bravaya
Organizations
- Boston University