146 citations · 615 across the 19 of their papers we have counts for
19 papers
Many-body benchmarking of DFT local-registry energetics in bilayer InSe
Jeonghwan Ahn, Abdulgani Annaberdiyev, Jovan Nelson +2
Density functional theory (DFT) is widely used to model twisted bilayers, but the accuracy of the local stacking energetics underlying such models remains uncertain. Here, we bench…
A many-body characterization of the fundamental gap in monolayer CrI
Daniel Staros, Abdulgani Annaberdiyev, Kevin Gasperich +3
The many-body fixed-node and fixed-phase spin-orbit Diffusion Monte Carlo (DMC) methods are applied to accurately predict the fundamental gap of monolayer CrI - the first exper…
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo
Abdulgani Annaberdiyev, Panchapakesan Ganesh, Jaron T. Krogel
We propose an improved twist-averaging scheme for quantum Monte Carlo methods that use converged Kohn-Sham or Hartree-Fock orbitals as the reference. This twist-averaging technique…
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…
Emergent magnetism with continuous control in the ultrahigh conductivity layered oxide PdCoO2
Matthew Brahlek, Alessandro R. Mazza, Abdulgani Annaberdiyev +20
The current challenge to realizing continuously tunable magnetism lies in our inability to systematically change properties such as valence, spin, and orbital degrees of freedom as…
The role of electron correlations in the electronic structure of putative Chern magnet TbMnSn
Abdulgani Annaberdiyev, Subhasish Mandal, Lubos Mitas +2
A member of the RMnSn rare-earth family materials, TbMnSn, recently showed experimental signatures of the realization of a quantum-limit Chern magnet. In this work,…
Assessing the accuracy of compound formation energies with quantum Monte Carlo
Eric B. Isaacs, Hyeondeok Shin, Abdulgani Annaberdiyev +4
Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Mo…
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…
Weighted nodal domain averages of eigenstates for quantum Monte Carlo and beyond
Lubos Mitas, Abdulgani Annaberdiyev
We study the nodal properties of many-body eigenstates of stationary Schrödinger equation that affect the accuracy of real-space quantum Monte Carlo calculations. In particular, we…
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…