Quantum Monte Carlo Simulations

Abstract

Major Goals: QMC calculations of molecular systems. The emphasis has been on several important and related research questions: calculations of properties beyond energies such as dipole moments; calculations of excited states; accuracy of pseudopotentials; impact of many-body effects and interactions beyond repulsive terms, bonding and electronic density on accuracy of fermion nodal surfaces; and number of related topics that have to do with technical points of such calculations. We studied behavior of ultracold atomic Fermi gases. In particular, we carried out high accuracy quantum Monte Carlo calculations for spin unpolarized unitary limit systems using the Bardeen-Cooper-Schrieffer (BCS) pairing wavefunctions and extrapolations of the interaction potential to zero range (ie, the true unitary limit).

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Document Details

Document Type
Technical Report
Publication Date
Dec 31, 2016
Accession Number
AD1069014

Entities

People

  • Peter J. Reynolds

Organizations

  • North Carolina State University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Accuracy
  • Chemistry
  • Diatomic Molecules
  • Dipole Moments
  • Electron Density
  • Electron Gas
  • Electrons
  • Fermions
  • Molecules
  • Monte Carlo Method
  • North Carolina
  • Physics
  • Quantum Properties
  • Spin-Orbit Interaction
  • Subatomic Particles
  • Transition Metals
  • Wave Functions

Fields of Study

  • Physics

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry
  • Quantum Dot Semiconductor Device Photonics and Graphene Optoelectronic Materials and THz Physics.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene
  • Quantum Computing