88 citations · 198 across the 8 of their papers we have counts for
8 papers
Diffusion Quantum Monte Carlo Benchmark of Interlayer Binding and Charge Redistribution in Chemically Distinct Two-Dimensional Van Der Waals Bilayers
Kayahan Saritas, Hyeonedok Shin, Jaron T. Krogel +3
Interlayer interactions in two-dimensional materials can generate emergent phenomena absent in their constituent monolayers, including unconventional magnetic order, multiferroicit…
Characterizing GPU Energy Usage in Exascale-Ready Portable Science Applications
William F. Godoy, Oscar Hernandez, Paul R. C. Kent +8
We characterize the GPU energy usage of two widely adopted exascale-ready applications representing two classes of particle and mesh solvers: (i) QMCPACK, a quantum Monte Carlo pac…
A Panoramic View of MXenes via a New Design Strategy
Noah Oyeniran, Oyshee Chowdhury, Chongze Hu +11
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from…
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
Daniel Wines, Jeonghwan Ahn, Anouar Benali +10
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic…
Force-free identification of minimum-energy pathways and transition states for stochastic electronic structure theories
Gopal R. Iyer, Noah Whelpley, Juha Tiihonen +3
Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly acc…
Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of CaCuO
Kateryna Foyevtsova, Jaron T. Krogel, Jeongnim Kim +3
In view of the continuous theoretical efforts aimed at an accurate microscopic description of the strongly correlated transition metal oxides and related materials, we show that wi…
Quantum Monte Carlo Calculations of Dihydrogen Binding Energetics on Ca Cations: an Assessment of Errors in Density Functionals for Weakly Bonded Systems
Michal Bajdich, Fernando A. Reboredo, P. R. C. Kent
We investigate the binding of single and quadruple hydrogen molecules on a positively charged Ca ion. By comparing with benchmark quantum Monte Carlo (QMC) calculations we demonstr…
Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
Murilo L. Tiago, P. R. C. Kent, Randolph Q. Hood +1
We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, a…