290 citations · 778 across the 14 of their papers we have counts for
14 papers
Locality Error Free Effective Core Potentials for 3d Transition Metal Elements Developed for the Diffusion Monte Carlo Method
Tom Ichibha, Yutaka Nikaido, M. Chandler Bennett +4
Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have de…
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…
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…
A Combined First Principles Study of the Structural, Magnetic, and Phonon Properties of Monolayer CrI
Daniel Staros, Guoxiang Hu, Juha Tiihonen +6
The first magnetic 2D material discovered, monolayer (ML) CrI, is particularly fascinating due to its ground state ferromagnetism. Yet, because monolayer materials are difficul…
Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases
Abdulgani Annaberdiyev, Guangming Wang, Cody A. Melton +2
We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. T…
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…