Canonical Tensors Applied to Ab Initio Electronic Structure: Linear Scaling for Metallic Systems
Abstract
Research completed 2017 at Texas Southern University centered on the concrete development of Sum of Product (SOP) forms of the pairwise (2-body) Coulombic interaction. These SOP matrices are absolutely correct to nano-hartree errors per matrix element. They express the exact exchange interaction of two electrons in a plane-wave basis. The technology allows for compression of a mole of matrix elements into about 20 GB of RAM. The matrices never need to be uncompressed to yield compressed wave function outputs. The techniques used to apply these semi-analytic SOP matrices were inspired by a Quantum Dynamics expert at Texas Tech University. Publication directly associated with this grant solved 2-body Schršdinger equation for helium and molecular hydrogen dissociation to chemical accuracy.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Feb 14, 2019
- Source ID
- W911NF1610570
Entities
People
- Bobby Wilson
Organizations
- Army Contracting Command
- Texas Southern University
- United States Army