NSSEFF COMPUTATIONAL AND THEORETICAL DESIGN OF PHOTO AND MECHANORESPONSIVE MOLECULAR DEVICES

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.

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Document Details

Document Type
Technical Report
Publication Date
Nov 10, 2016
Accession Number
AD1021891

Entities

People

  • Todd Martinez

Organizations

  • Stanford University

Tags

DTIC Thesaurus Topics

  • Air Force Research Laboratories
  • Chemical Compounds
  • Chemical Reactions
  • Chemistry
  • Computational Chemistry
  • Density Functional Theory
  • Electronic Mail
  • Electronic Structure Methods
  • Electronic Structure Theory
  • Equations
  • First Principles Calculations
  • Graphics Processing Unit
  • Molecular Dynamics
  • Molecules
  • Perturbation Theory
  • Quantum Chemistry
  • Simulations

Fields of Study

  • Physics

Readers

  • Nanocomposite Materials Science
  • Quantum Chemistry

Technology Areas

  • Microelectronics