Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction
Accurate determination of the electronic properties of correlated oxides remains a significant
challenge for computational theory. Traditional Hubbard-corrected density functional theory …
challenge for computational theory. Traditional Hubbard-corrected density functional theory …
Colossal band gap response of single-layer phosphorene to strain predicted by quantum Monte Carlo
Straintronics is an emerging field enabling novel tuneable functionalities of electronic,
optical, magnetic, or spin devices with advances being fuelled by new developments in van …
optical, magnetic, or spin devices with advances being fuelled by new developments in van …
[HTML][HTML] Investigating the initialization and readout of relative populations of NV− and NV0 defects in diamond
R Kuate Defo, SL Richardson - Journal of Applied Physics, 2024 - pubs.aip.org
The static electric dipole–dipole coupling between donor–acceptor pairs (DAPs) in wide-
bandgap semiconductors has recently emerged as a means of realizing a quantum science …
bandgap semiconductors has recently emerged as a means of realizing a quantum science …
Exploration of structural, electrical, and thermoelectric properties of two-dimensional WTe2 in three phases through ab initio investigations
In this study, the structural, electrical, and thermoelectric properties for three phases of two-
dimensional WTe 2 have been investigated using first-principles study and semiclassic …
dimensional WTe 2 have been investigated using first-principles study and semiclassic …
Towards improved property prediction of two-dimensional (2D) materials using many-body Quantum Monte Carlo methods
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, clean …
2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean …