88 citations · 198 across the 8 of their papers we have counts for
5 papers · 1 filter
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…
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…
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…