290 citations · 872 across the 16 of their papers we have counts for
14 papers
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…
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…
Many-body electronic structure of LaScO by real space quantum Monte Carlo
Cody A. Melton, Lubos Mitas
We present real space quantum Monte Carlo (QMC) calculations of the scandate LaScO that proved to be challenging for traditional electronic structure approaches due to strong c…
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…
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…
Projector quantum Monte Carlo with averaged vs. explicit spin-orbit effects: applications to tungsten molecular systems
Cody A. Melton, M. Chandler Bennett, Lubos Mitas
We present a recently developed projector quantum Monte Carlo method for calculations of electronic structure in systems with spin-orbit interactions. The method solves for many-bo…
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…
Quantum Monte Carlo with variable spins: fixed-phase and fixed-node approximations
Cody A. Melton, Lubos Mitas
We study several aspects of the recently introduced fixed-phase spin-orbit diffusion Monte Carlo (FPSODMC) method, in particular, its relation to the fixed-node method and its pote…
Fixed-node and fixed-phase approximations and their relationship to variable spins in quantum Monte Carlo
Cody A. Melton, Lubos Mitas
We compare the fixed-phase approximation with the better known, but closely related fixed-node approximation on several testing examples. We found that both approximations behave v…
Quantum Monte Carlo with Variable Spins
Cody A. Melton, M. Chandler Bennett, Lubos Mitas
We investigate the inclusion of variable spins in electronic structure quantum Monte Carlo, with a focus on diffusion Monte Carlo with Hamiltonians that include spin-orbit interact…
Spin-Orbit Interactions in Electronic Structure Quantum Monte Carlo
Cody A. Melton, Minyi Zhu, Shi Guo +3
We develop generalization of the fixed-phase diffusion Monte Carlo method for Hamiltonians which explicitly depend on particle spins such as for spin-orbit interactions. The method…