146 citations · 360 across the 8 of their papers we have counts for
9 papers
Software engineering to sustain a high-performance computing scientific application: QMCPACK
William F. Godoy, Steven E. Hahn, Michael M. Walsh +7
We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance…
Spin singlet topological superconductivity in the attractive Rashba Hubbard model
Peter Doak, Giovanni Balduzzi, Pontus Laurell +2
Fully gapped, spin singlet superconductors with antisymmetric spin-orbit coupling in a Zeeman magnetic field provide a promising route to realize superconducting states with non-Ab…
A High-Performance Design for Hierarchical Parallelism in the QMCPACK Monte Carlo code
Ye Luo, Peter Doak, Paul Kent
We introduce a new high-performance design for parallelism within the Quantum Monte Carlo code QMCPACK. We demonstrate that the new design is better able to exploit the hierarchica…
Anharmonic stabilization of ferrielectricity in CuInPSe
Nikhil Sivadas, Peter Doak, P. Ganesh
Using first-principles calculations and group-theory based models, we study the stabilization of ferrielectricity (FiE) in CuInPSe. We find that the FiE ground state is sta…
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…
Exploring the Influence of Dynamic Disorder on Transport Gap in Solid Pentacene
Zhiping Wang, Sahar Sharifzadeh, Zhenfei Liu +2
We combine a GW approach and ab initio Molecular Dynamics (AIMD) simulations to study the impact of thermal effects on transport gap in solid pentacene (C22H14). The dynamic disord…
Interplay of bias-driven charging and the vibrational Stark effect in molecular junctions
Yajing Li, Pavlo Zolotavin, Peter Doak +3
We observe large, reversible, bias driven changes in the vibrational energies of PCBM, based on simultaneous transport and surface-enhanced Raman spectroscopy (SERS) measurements o…
Voltage tuning of vibrational mode energies in single-molecule junctions
Y. Li, P. Doak, L. Kronik +2
Vibrational modes of molecules are fundamental properties determined by intramolecular bonding, atomic masses, and molecular geometry, and often serve as important channels for dis…
Quantitative Molecular Orbital Energies within a Approximation
Sahar Sharifzadeh, Isaac Tamblyn, Peter Doak +2
Using many-body perturbation theory within the approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of…