3 papers
physics.comp-ph2020
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…
physics.chem-ph2018
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…
cond-mat.mes-hall2016
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…