Zobrazeno 1 - 10
of 68
pro vyhledávání: '"Doak, Peter"'
Autor:
Godoy, William F., Hahn, Steven E., Walsh, Michael M., Fackler, Philip W., Krogel, Jaron T., Doak, Peter W., Kent, Paul R. C., Correa, Alfredo A., Luo, Ye, Dewing, Mark
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 computing (HPC) systems. Aspects included are: (i) strategic expansio
Externí odkaz:
http://arxiv.org/abs/2307.11502
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-Abelian topological order and therefore fault-tolerant quantum computati
Externí odkaz:
http://arxiv.org/abs/2212.07251
Publikováno v:
2022 IEEE/ACM International Workshop on Hierarchical Parallelism for Exascale Computing (HiPar), Dallas, TX, USA, 2022, pp. 22-27
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 hierarchical parallelism of heterogeneous architectures compared to the previous
Externí odkaz:
http://arxiv.org/abs/2209.14487
Publikováno v:
Physical Review RESEARCH 4, 013094 (2022)
Using first-principles calculations and group-theory based models, we study the stabilization of ferrielectricity (FiE) in CuInP$_2$Se$_6$. We find that the FiE ground state is stabilized by a large anharmonic coupling between the polar mode and a fu
Externí odkaz:
http://arxiv.org/abs/2106.08783
Autor:
Doak, Peter, author
Publikováno v:
Bringing Back the Social into the Sociology of Religion: Critical Approaches. 8:59-78
Autor:
Kent, P. R. C., Annaberdiyev, Abdulgani, Benali, Anouar, Bennett, M. Chandler, Borda, Edgar Josue Landinez, Doak, Peter, Jordan, Kenneth D., Krogel, Jaron T., Kylanpaa, Ilkka, Lee, Joonho, Luo, Ye, Malone, Fionn D., Melton, Cody A., Mitas, Lubos, Morales, Miguel A., Neuscamman, Eric, Reboredo, Fernando A., Rubenstein, Brenda, Saritas, Kayahan, Upadhyay, Shiv, Hao, Hongxia, Wang, Guangming, Zhang, Shuai, Zhao, Luning
Publikováno v:
J. Chem. Phys. 152, 174105 (2020)
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 reproducibility. The auxiliary field QMC (AFQMC) implementation has been
Externí odkaz:
http://arxiv.org/abs/2003.01831
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 disorder induced by thermal fluctuations is simulated by AIMD, providing the
Externí odkaz:
http://arxiv.org/abs/1811.11292
Autor:
Doak, Peter
This research uses the context of Derry city to conduct a sociological examination of the transition from conventional, managerial approaches to urban governance, towards approaches increasingly characterised by entrepreneurialism. Specifically, it i
Externí odkaz:
http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.680167
Autor:
Li, Yajing, Zolotavin, Pavlo, Doak, Peter, Kronik, Leeor, Neaton, Jeffrey B., Natelson, Douglas
Publikováno v:
Nano Lett. 16, 1104-1109 (2016)
We observe large, reversible, bias driven changes in the vibrational energies of PCBM, based on simultaneous transport and surface-enhanced Raman spectroscopy (SERS) measurements on PCBM-gold junctions. A combination of linear and quadratic shifts in
Externí odkaz:
http://arxiv.org/abs/1605.03021
Publikováno v:
The European Physical Journal B 85, 323 (2012)
Using many-body perturbation theory within the $G_0W_0$ approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules -- benzene, thiophene, and (1,4) diamino-be
Externí odkaz:
http://arxiv.org/abs/1204.0509