290 citations · 611 across the 8 of their papers we have counts for
8 papers
Towards Quantum Monte Carlo Forces on Heavier Ions: Scaling Properties
Juha Tiihonen, Raymond C. Clay, Jaron T. Krogel
Quantum Monte Carlo (QMC) forces have been studied extensively in recent decades because of their importance with spectroscopic observables and geometry optimization. Here we bench…
Efficacy of the Radial Pair Potential Approximation for Molecular Dynamics Simulations of Dense Plasmas
Lucas J. Stanek, Raymond C. Clay, M. W. C. Dharma-wardana +3
Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we…
Towards a systematically improvable many-body description of antiferromagnetic iron oxide
Joshua P Townsend, Raymond C Clay, Thomas R Mattsson +5
We report variational and fixed-node diffusion quantum Monte Carlo (QMC) calculations of anti-ferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. The goal of t…
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…
Embracing a new era of highly efficient and productive quantum Monte Carlo simulations
Amrita Mathuriya, Ye Luo, Raymond C. Clay +3
QMCPACK has enabled cutting-edge materials research on supercomputers for over a decade. It scales nearly ideally but has low single-node efficiency due to the physics-based abstra…
Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids
Markus Holzmann, Raymond C. Clay, Miguel A. Morales +3
Concentrating on zero temperature Quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to t…