Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [1];  [1];  [2];  [1];  [1];  [1]
  1. Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States
  2. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-00OR22725
OSTI ID:
1981885
Journal Information:
Journal of Chemical Theory and Computation, Vol. 18, Issue 6; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (42)

Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians journal February 2020
Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions journal July 2021
Quantum simulations of realistic systems by auxiliary fields journal July 2005
Singlet–Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo journal August 2019
In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte Carlo journal January 2021
Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C 36 Fullerene and an Iron Porphyrin Model Complex journal April 2020
The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene journal September 2020
On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules journal March 2019
Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo journal April 2020
Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals journal April 2022
Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer journal June 2016
An auxiliary-field quantum Monte Carlo study of the chromium dimer journal February 2015
Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: Potential energy curves of low-lying C2 singlet states journal March 2009
Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo journal February 2019
Quantum Monte Carlo Method using Phase-Free Random Walks with Slater Determinants journal April 2003
Computation of Ground-State Properties in Molecular Systems: Back-Propagation with Auxiliary-Field Quantum Monte Carlo journal October 2017
Some recent developments in auxiliary-field quantum Monte Carlo for real materials journal January 2021
Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition journal April 2019
Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting journal November 2018
Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units journal May 2020
Stochastic resolution-of-the-identity auxiliary-field quantum Monte Carlo: Scaling reduction without overhead journal July 2020
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units journal June 2018
Efficient local energy evaluation for multi-Slater wave functions in orbital space quantum Monte Carlo journal November 2020
Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method journal May 2018
Stability conditions and nuclear rotations in the Hartree-Fock theory journal November 1960
Assessing weak hydrogen binding on Ca + centers: An accurate many-body study with large basis sets journal October 2011
Shifted-contour auxiliary-field Monte Carlo for molecular electronic structure journal November 1998
Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo journal May 2017
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method journal March 2009
Canonical Configurational Interaction Procedure journal April 1960
Accurate Theoretical Chemistry with Coupled Pair Models journal May 2009
Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures journal June 2015
An efficient and near linear scaling pair natural orbital based local coupled cluster method journal January 2013
Natural triple excitations in local coupled cluster calculations with pair natural orbitals journal October 2013
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory journal January 2016
Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory journal September 2016
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory journal April 2017
Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions journal March 2018
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions journal September 2021
What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds journal August 2019
Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450 journal February 2012
Resolving Ambiguous Protonation and Oxidation States in the Oxygen Evolving Complex of Photosystem II journal August 2018

Similar Records

Related Subjects

Chemistry
Physics