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8 papers
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…
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…
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…
Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids -- A Case Study In Diamond
Anouar Benali, Kevin Gasperich, Kenneth D. Jordan +9
While Diffusion Monte Carlo (DMC) is in principle an exact stochastic method for \textit{ab initio} electronic structure calculations, in practice the fermionic sign problem necess…
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo
P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali +21
We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and rep…
Doping a Bad Metal: Origin of Suppression of Metal-Insulator Transition in Non-Stoichiometric VO
P. Ganesh, Frank Lechermann, Ilkka Kylanpaa +3
Rutile () phase VO is a quintessential example of a strongly correlated bad-metal, which undergoes a metal-insulator transition (MIT) concomitant with a structural transitio…