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Hayley R. Petras
Hayley R. Petras
Graduate Student, University of Iowa
在 uiowa.edu 的电子邮件经过验证
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引用次数
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The Influence of Redox-Innocent Donor Groups in Tetradentate Ligands Derived from o-Phenylenediamine: Electronic Structure Investigations with Nickel
KD Spielvogel, EJ Coughlin, H Petras, JA Luna, A Benson, CM Donahue, ...
Inorganic chemistry 58 (19), 12756-12774, 2019
222019
Fully quantum embedding with density functional theory for full configuration interaction quantum Monte Carlo
HR Petras, DS Graham, SK Ramadugu, JD Goodpaster, JJ Shepherd
Journal of chemical theory and computation 15 (10), 5332-5342, 2019
192019
Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set
HR Petras, SK Ramadugu, FD Malone, JJ Shepherd
Journal of chemical theory and computation 16 (2), 1029-1038, 2020
142020
Iron-Catalyzed Halogen Exchange of Trifluoromethyl Arenes
A Dorian, E Landgreen, H Petras, J Shepherd, F Williams
92021
The sign problem in density matrix quantum Monte Carlo
HR Petras, WZ Van Benschoten, SK Ramadugu, JJ Shepherd
arXiv preprint arXiv:2102.00080, 2021
62021
Electronic structure of dimers at finite temperature with density matrix quantum Monte Carlo
H Petras, W Van Benschoten, J Shepherd
Bulletin of the American Physical Society, 2021
2021
Can we study warm dense matter using density matrix quantum Monte Carlo? A study of the sign problem and molecular hydrogen chains.
H Petras, W Van Benschoten, S Ramadugu, J Shepherd
Bulletin of the American Physical Society, 2021
2021
Dataset for" Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Finite-Temperature Energies for ab Initio Hamiltonians in a Finite Basis Set"
HR Petras
University of Iowa, 2020
2020
Identifying sources of error in finite temperature calculations for molecules and solids using density matrix quantum Monte Carlo
H Petras, S Ramadugu, J Shepherd
Bulletin of the American Physical Society 65, 2020
2020
Using the highly accurate N-determinant quantum Monte Carlo (HANDE-QMC) package for electronic structure calculations in a new research group
H Petras, T Mihm, J Shepherd
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
Calculations of small molecules using the Highly Accurate N-DEterminant (HANDE) quantum Monte Carlo software package
H Petras, T Mihm, J Shepherd
APS March Meeting Abstracts 2019, L70. 365, 2019
2019
Progress towards finite temperature density matrix quantum Monte Carlo calculations on solids
H Petras, J Shepherd
APS March Meeting Abstracts 2019, R31. 007, 2019
2019
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