290 citations · 1.1k across the 48 of their papers we have counts for
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Towards DMC accuracy across chemical space with scalable -QML
Bing Huang, O. Anatole von Lilienfeld, Jaron T. Krogel +1
In the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by numer…
Machine Learning Diffusion Monte Carlo Energies
Kevin Ryczko, Jaron T. Krogel, Isaac Tamblyn
We present two machine learning methodologies that are capable of predicting diffusion Monte Carlo (DMC) energies with small datasets (~60 DMC calculations in total). The first use…
Magnetic measures of purity for MnBiTe
M. Chandler Bennett, Jeonghwan Ahn, Anh Pham +3
The intrinsically anti-ferromagnetic topological insulator, MnBiTe (MBT), has garnered significant attention recently. The excitement for this layered van der Waals bonded…
DFT+U and Quantum Monte Carlo study of electronic and optical properties of AgNiO and AgNiCoO delafossite
Hyeondeok Shin, Panchapakesan Ganesh, Paul R. C. Kent +5
As the only semimetallic -based delafossite, AgNiO has received a great deal of attention due to both its unique semimetallicity and its antiferromagnetism in the NiO$_…
Correlative nanoscale imaging of strained hBN spin defects
David Curie, Jaron T. Krogel, Lukas Cavar +11
Spin defects like the negatively charged boron vacancy color center () in hexagonal boron nitride (hBN) may enable new forms of quantum sensing with near-surface defects in…
A new generation of effective core potentials from correlated and spin-orbit calculations: selected heavy elements
Guangming Wang, Benjamin Kincaid, Haihan Zhou +4
We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with , , and valence spaces. Thes…