Zobrazeno 1 - 10
of 792
pro vyhledávání: '"Jordan, Kenneth"'
Autor:
Dumi, Amanda, Upadhyay, Shiv, Bernasconi, Leonardo, Shin, Hyeondeok, Benali, Anouar, Jordan, Kenneth D.
In this work density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The Perdew-Burke-Ernzerhof (PBE) value of the binding energy is about 20% l
Externí odkaz:
http://arxiv.org/abs/2202.00194
The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding energy (EBE) of the non-valence anion state of a model (H$_2$O)$_4$ clust
Externí odkaz:
http://arxiv.org/abs/2010.00080
Autor:
Benali, Anouar, Gasperich, Kevin, Jordan, Kenneth D., Applencourt, Thomas, Luo, Ye, Bennett, M. Chandler, Krogel, Jaron T., Shulenburger, Luke, Kent, Paul R. C., Loos, Pierre-François, Scemama, Anthony, Caffarel, Michel
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 necessitates the use of the fixed-node approximation and trial wavefunctions
Externí odkaz:
http://arxiv.org/abs/2007.11673
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
Akademický článek
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Autor:
Hao, Hongxia, Shee, James, Upadhyay, Shiv, Ataca, Can, Jordan, Kenneth D., Rubenstein, Brenda M.
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called dipole-bound anions. Because long-range correlation effects play an im
Externí odkaz:
http://arxiv.org/abs/1809.09771
Autor:
Myshakin, Evgeniy M., Makaremi, Meysam, Romanov, Vyacheslav N., Jordan, Kenneth D., Guthrie, George D.
Publikováno v:
J. Phys. Chem. A 2014
Molecular dynamics simulations using classical force fields were carried out to study energetic and structural properties of rotationally disordered clay mineral-water-CO2 systems at pressure and temperature relevant to geological carbon storage. The
Externí odkaz:
http://arxiv.org/abs/1801.06295
Publikováno v:
J. Phys. Chem. C 2015
Multiphase Gibbs ensemble Monte Carlo simulations were carried out to compute the free energy of swelling for Na-montmorillonite and Na-beidellite interacting with CO2 and H2O at pressure and temperature conditions relevant for geological storage aqu
Externí odkaz:
http://arxiv.org/abs/1801.01176
Akademický článek
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