146 citations · 600 across the 15 of their papers we have counts for
15 papers
A new generation of effective core potentials: selected Lanthanides and heavy elements
Haihan Zhou, Benjamin Kincaid, Guangming Wang +3
We construct correlation-consistent effective core potentials (ccECPs) for a selected set of heavy atoms and f-elements that are of significant current interest in materials and ch…
Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations
Benjamin Kincaid, Guangming Wang, Haihan Zhou +1
We construct a new modification of correlation consistent effective potentials (ccECPs) for late elements Cr-Zn with Ne-core that are adapted for efficiency and low energy cut…
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…
Electronic structure of -RuCl by fixed-node and fixed-phase diffusion Monte Carlo methods
Abdulgani Annaberdiyev, Cody A. Melton, Guangming Wang +1
Layered material -RuCl has caught wide attention due to its possible realization of Kitaev's spin liquid and its electronic structure that involves the interplay of electron…
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 quantum Monte Carlo study of systems with effective core potentials and node nonlinearities
Haihan Zhou, Anthony Scemama, Guangming Wang +4
We study beryllium dihydride (BeH) and acetylene (CH) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototy…
Origin of Metal-Insulator Transitions in Correlated Perovskite Metals
M. Chandler Bennett, Guoxiang Hu, Guangming Wang +4
The mechanisms that drive metal-to-insulator transitions (MIT) in correlated solids are not fully understood. For example, the perovskite (PV) SrCoO3 is a FM metal while the oxygen…
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…
Binding and excitations in SiH molecular systems using quantum Monte Carlo
Guangming Wang, Abdulgani Annaberdiyev, Lubos Mitas
We present high-accuracy correlated calculations of small SiH molecular systems both in the ground and excited states. We employ quantum Monte Carlo (QMC) together with a v…
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…
Accurate atomic correlation and total energies for correlation consistent effective core potentials
Abdulgani Annaberdiyev, Cody A. Melton, M. Chandler Bennett +2
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accura…
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions
Guangming Wang, Abdulgani Annaberdiyev, Cody A. Melton +3
Recently, we developed a new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and…
New generation of effective core potentials from correlated calculations: 3d transition metal series
Abdulgani Annaberdiyev, Guangming Wang, Cody A. Melton +3
Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches…
New generation of effective core potentials from correlated calculations: 2nd row elements
M. Chandler Bennett, Guangming Wang, Abdulgani Annaberdiyev +3
Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly corre…
A New Generation of Effective Core Potentials for Correlated Calculations
M. Chandler Bennett, Cody A. Melton, Abdulgani Annaberdiyev +3
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by rec…