Accession Number:

AD1021891

Title:

NSSEFF COMPUTATIONAL AND THEORETICAL DESIGN OF PHOTO AND MECHANORESPONSIVE MOLECULAR DEVICES

Descriptive Note:

Technical Report,01 May 2010,30 Apr 2016

Corporate Author:

Leland Stanford Junior Univ Stanford United States

Personal Author(s):

Report Date:

2016-11-10

Pagination or Media Count:

13.0

Abstract:

This project developed GPU-based methods for electronic structure and ab initio molecular dynamics. We extended such approaches to include density functional theory, transition metal containing systems, large proteins, multireference wavefunction techniques, excited electronic states, and continuum solvation methods. During this project, we also discovered the tensor hypercontraction formalism which leads to orders of magnitude improvement in the performance of wavefunction-based electronic structure methods. We introduced the idea of interactive ab initio molecular dynamics and demonstrated a proof of concept. We also introduced the ab initio nanoreactor, which harnesses the GPU-based developments in electronic structure theory and ab initio molecular dynamics to perform discovery of new chemical reactions.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Radiation and Nuclear Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE