3 papers
cond-mat.mtrl-sci2024
Stacking Polymorphism of PtSe: Its Implication to Layer-dependent Metal-insulator Transitions
Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee +4
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe, a representa…
cs.ET2024
QREChem: Quantum Resource Estimation Software for Chemistry Applications
Matthew Otten, Byeol Kang, Dmitry Fedorov +4
As quantum hardware continues to improve, more and more application scientists have entered the field of quantum computing. However, even with the rapid improvements in the last fe…
cond-mat.mtrl-sci2024
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap prediction
Hyeondeok Shin, Kevin Gasperich, Tomas Rojas +3
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theo…