301 citations · 1.5k across the 24 of their papers we have counts for
24 papers
Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids
Fionn D. Malone, Anouar Benali, Miguel A. Morales +3
Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of…
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…
Review of the First Charged-Particle Transport Coefficient Comparison Workshop
P. E. Grabowski, S. B. Hansen, M. S. Murillo +42
We present the results of the first Charged-Particle Transport Coefficient Code Comparison Workshop, which was held in Albuquerque, NM October 4-6, 2016. In this first workshop, sc…
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…
Towards a systematically improvable many-body description of antiferromagnetic iron oxide
Joshua P Townsend, Raymond C Clay, Thomas R Mattsson +5
We report variational and fixed-node diffusion quantum Monte Carlo (QMC) calculations of anti-ferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. The goal of t…
An efficient hybrid orbital representation for quantum Monte Carlo calculations
Ye Luo, Kenneth P. Esler, Paul R. C. Kent +1
The scale and complexity of quantum system to which real-space quantum Monte Carlo (QMC) can be applied in part depends on the representation and memory usage of the trial wavefunc…
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,…
Embracing a new era of highly efficient and productive quantum Monte Carlo simulations
Amrita Mathuriya, Ye Luo, Raymond C. Clay +3
QMCPACK has enabled cutting-edge materials research on supercomputers for over a decade. It scales nearly ideally but has low single-node efficiency due to the physics-based abstra…
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…
Optimization and parallelization of B-spline based orbital evaluations in QMC on multi/many-core shared memory processors
Amrita Mathuriya, Ye Luo, Anouar Benali +2
B-spline based orbital representations are widely used in Quantum Monte Carlo (QMC) simulations of solids, historically taking as much as 50% of the total run time. Random accesses…
Phase Stability of TiO Polymorphs from Diffusion Quantum Monte Carlo
Ye Luo, Anouar Benali, Luke Shulenburger +3
Titanium dioxide, TiO, has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of these applications utilize…
Benchmarking Adiabatic Quantum Optimization for Complex Network Analysis
Ojas Parekh, Jeremy Wendt, Luke Shulenburger +3
We lay the foundation for a benchmarking methodology for assessing current and future quantum computers. We pose and begin addressing fundamental questions about how to fairly comp…
Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the TiO Magnéli phase
Anouar Benali, Luke Shulenburger, Jaron T. Krogel +3
The Magnéli phase TiO is an important transition metal oxide with a wide range of applications because of its interplay between charge, spin, and lattice degrees of freedom…
X-Ray Thomson scattering without the Chihara decomposition
Andrew D. Baczewski, Luke Shulenburger, Michael P. Desjarlais +2
X-Ray Thomson Scattering (XRTS) is an important experimental technique used to measure the temperature, ionization state, structure, and density of warm dense matter (WDM). The fun…
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
Luke Shulenburger, Andrew D. Baczewski, Zhen Zhu +2
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is i…
Shock Response and Phase Transitions of MgO at Planetary Impact Conditions
Seth Root, Luke Shulenburger, Raymond W. Lemke +3
The moon-forming impact and the subsequent evolution of the proto-Earth is strongly dependent on the properties of materials at the extreme conditions generated by this violent col…
Beyond chemical accuracy: The pseudopotential approximation in diffusion Monte Carlo calculations of the HCP to BCC phase transition in beryllium
Luke Shulenburger, Thomas R. Mattsson, M. P. Desjarlais
Motivated by the disagreement between recent diffusion Monte Carlo calculations and experiments on the phase transition pressure between the ambient and beta-Sn phases of silicon,…
Equations of state and stability of MgSiO perovskite and post-perovskite phases from quantum Monte Carlo simulations
Yangzheng Lin, R. E. Cohen, Stephen Stackhouse +4
We have performed quantum Monte Carlo (QMC) simulations and density functional theory (DFT) calculations to study the equations of state of MgSiO perovskite (Pv) and post-perov…
Theory of melting at high pressures: Amending Density Functional Theory with Quantum Monte Carlo
Luke Shulenburger, M. P. Desjarlais, T. R. Mattsson
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (…
Quantum Monte Carlo applied to solids
Luke Shulenburger, Thomas R. Mattsson
We apply diffusion quantum Monte Carlo (DMC) to a broad set of solids, benchmarking the method by comparing bulk structural properties (equilibrium volume and bulk modulus) to expe…
Relative importance of crystal field versus bandwidth to the high pressure spin transition in transition metal monoxides
Luke Shulenburger, Sergey Y. Savrasov, R E Cohen
The crystal field splitting and d bandwidth of the 3d transition metal monoxides MnO, FeO, CoO and NiO are analyzed as a function of pressure within density functional theory. In a…
Spin resolved energy parametrization of a quasi-one-dimensional electron gas
Luke Shulenburger, Michele Casula, Gaetano Senatore +1
By carrying out extensive lattice regularized diffusion Monte Carlo calculations, we study the spin and density dependence of the ground state energy for a quasi-one-dimensional el…