BENCHMARK TEST OF GW-BSE APPROXIMATION IN TOMBO CODE AND APPLICATION OF IT TO NEW MATERIALS INTERESTED IN
Abstract
In chemistry, solid state physics, and computational materials science, it is fundamentally important to estimate accurately the energy levels of the system of interest. GW-BSE subroutine implemented in TOMBO code [ TOMBO: All-electron Mixed-basis Approach to Condensed Matter Physics , Shota Ono, Riichi Kuwahara, Yoshihumi Noguchi, Ryoji Sahara, Yoshiyuki Kawazoe and Kaoru Ohno, Computer Physics Communications (2015)] can estimate them within the order of 0.1eV in absolute value without any fitting parameters, which is unique compared to other existing so-called ab initio codes with pseudo-potentials, which are one of the fitting parameter, and Hubbard U parameter, alpha in hybrid DFT, etc.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jan 04, 2023
- Source ID
- FA23862214011
Entities
People
- Yoshiyuki Kawazoe
Organizations
- Air Force Office of Scientific Research
- United States Air Force