290 citations · 2.6k across the 62 of their papers we have counts for
21 papers · 1 filter
Accurate Atomic Correlation Energies and Virial Trends for Correlation-Consistent Effective Core Potentials III: Quantitative Separation of Fixed-Node Biases and Localization Errors in Cs-Rn
Omar Madany, Lubos Mitas
Atomic benchmarks for sixth-period elements (Cs-Rn) are established to sub-millihartree precision under correlation-consistent effective core potentials (ccECPs) using coupled-clus…
Accurate atomic correlation and total energies for correlation consistent effective core potentials II: Rb-Xe elements
Aqsa Shaikh, Omar Madany, Benjamin Kincaid +1
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). T…
A new generation of effective core potentials: Selected lanthanides and heavy elements II
Omar Madany, Benjamin Kincaid, Aqsa Shaikh +2
We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy , , , and -block elements significant in materials science and chem…
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
Daniel Wines, Jeonghwan Ahn, Anouar Benali +10
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic…
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…
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…
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…
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…
Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals
Jindrich Kolorenc, Shuming Hu, Lubos Mitas
We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater--Jastrow wave functions. We demonstrate that the depende…
Theoretical study of electronic and atomic structures of (MnO)n
Hiori Kino, Lucas K. Wagner, Lubos Mitas
We calculate the electronic and atomic structure of (MnO)n (n=1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We also perform diffusion Monte Carlo…
Quantum Monte Carlo calculations of structural properties of FeO under pressure
Jindrich Kolorenc, Lubos Mitas
We determine the equation of state of stoichiometric FeO employing the diffusion Monte Carlo method. The fermionic nodes are fixed to those of a wave function having the form of a…
Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo
Lucas K. Wagner, Lubos Mitas
The transition metal-oxygen bond appears very prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of sup…
Electronic Structure and Origin of Ferromagnetism in CaB
Zachary M. Helms, Prasenjit Sen, Lubos Mitas
Electronic structure calculations using quantum Monte Carlo (QMC) methods conclusively show that pure CaB is a narrow-gap semiconductor with an -point gap eV. Thi…
The Structure and Stokes Shift of Hydrogenated Silicon Nanoclusters
Lucas Wagner, Aaron Puzder, Andrew Williamson +5
We evaluate the optical gap and Stokes shift of several candidate 1 nm silicon nanocrystal structures using density functional and quantum Monte Carlo (QMC) methods. We find that t…
High Accuracy Many-Body Calculational Approaches for Excitations in Molecules
Jeffrey C. Grossman, Michael Rohlfing, Lubos Mitas +2
Two state-of-the-art computational approaches: quantum Monte Carlo (QMC), based on accurate total energies, and GW with exciton effects (GW-BSE), based on perturbation theory are e…