Zobrazeno 1 - 10
of 19
pro vyhledávání: '"M Chandler Bennett"'
Autor:
M. Chandler Bennett, Guoxiang Hu, Guangming Wang, Olle Heinonen, Paul R. C. Kent, Jaron T. Krogel, P. Ganesh
Publikováno v:
Physical Review Research, Vol 4, Iss 2, p L022005 (2022)
The mechanisms that drive metal-to-insulator transitions (MIT) in correlated solids are not fully understood, though intricate couplings of charge, spin, orbital, and lattice degrees of freedom have been implicated. For example, the perovskite SrCoO_
Externí odkaz:
https://doaj.org/article/ecc0732e45884533be1b2cadf56a81be
Publikováno v:
Journal of Chemical Theory and Computation. 18:828-839
Practical applications of the real-space diffusion Monte Carlo (DMC) method require the removal of core electrons, where currently localization approximations of semilocal potentials are generally used in the projector. Accurate calculations of compl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d828d08be257d37bca69985d6e60e1c
https://doi.org/10.1021/acs.jctc.1c00992
https://doi.org/10.1021/acs.jctc.1c00992
Autor:
Guangming Wang, Benjamin Kincaid, Haihan Zhou, Abdulgani Annaberdiyev, M. Chandler Bennett, Jaron T. Krogel, Lubos Mitas
We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with $4d$, $5d$, $6s$ and $6p$ valence spaces. These ccECPs are given as a sum of spin-orbit averaged relativistic effect
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ba8e8ca675da4f100d208aa916ea4bb
http://arxiv.org/abs/2202.04747
http://arxiv.org/abs/2202.04747
Autor:
Daniel, Staros, Guoxiang, Hu, Juha, Tiihonen, Ravindra, Nanguneri, Jaron, Krogel, M Chandler, Bennett, Olle, Heinonen, Panchapakesan, Ganesh, Brenda, Rubenstein
Publikováno v:
The Journal of chemical physics. 156(1)
The first magnetic 2D material discovered, monolayer (ML) CrI
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::fdc980591ec70a0f033e577a5309bd25
https://pubmed.ncbi.nlm.nih.gov/34998345
https://pubmed.ncbi.nlm.nih.gov/34998345
We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. The results show that 64 and 216 atom supercells provide an excellent c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::41ea1efd8e097ea93009774a499cead6
Autor:
Ye Luo, Hongxia Hao, Shiv Upadhyay, Jaron T. Krogel, Guangming Wang, Luning Zhao, Fernando A. Reboredo, Edgar Josué Landinez Borda, Kayahan Saritas, Lubos Mitas, Brenda M. Rubenstein, Cody A. Melton, Joonho Lee, Peter Doak, Miguel A. Morales, Paul R. C. Kent, Shuai Zhang, Kenneth D. Jordan, Fionn D. Malone, Anouar Benali, M. Chandler Bennett, Ilkka Kylänpää, Abdulgani Annaberdiyev, Eric Neuscamman
Publikováno v:
The Journal of chemical physics, vol 152, iss 17
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:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36d7f13f871e61be51786b828d10a34f
http://arxiv.org/abs/2003.01831
http://arxiv.org/abs/2003.01831
Autor:
M. Chandler Bennett
Publikováno v:
Nature Reviews Physics. 3:725-725
M. Chandler Bennett discusses the benefits of quantum Monte Carlo methods and describes the features of the open-source code QMCPACK.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::42c9d3b4b43984dc2655942022d63db0
https://doi.org/10.1038/s42254-021-00376-5
https://doi.org/10.1038/s42254-021-00376-5
Autor:
Anouar Benali, Kevin Gasperich, Paul R. C. Kent, Ye Luo, Anthony Scemama, Kenneth D. Jordan, Michel Caffarel, Thomas Applencourt, M. Chandler Bennett, Jaron T. Krogel, Pierre-François Loos, Luke Shulenburger
Publikováno v:
The Journal of Chemical Physics. 153:184111
While Diffusion Monte Carlo (DMC) is in principle an exact stochastic method for ab initio electronic structure calculations, in practice, the fermionic sign problem necessitates the use of the fixed-node approximation and trial wavefunctions with ap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db3cde81294b76d8f899d3ee4726bb95
https://doi.org/10.1063/5.0021036
https://doi.org/10.1063/5.0021036
Autor:
Abdulgani Annaberdiyev, Luke Shulenburger, M. Chandler Bennett, Cody A. Melton, Guangming Wang, Lubos Mitas
Publikováno v:
The Journal of chemical physics. 149(13)
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. The guiding principle has been the isospectrality of all-electron an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::573924acc846c8eb0de7b9728ef8cc16
https://pubmed.ncbi.nlm.nih.gov/30292197
https://pubmed.ncbi.nlm.nih.gov/30292197
Autor:
Luke Shulenburger, Abdulgani Annaberdiyev, Lubos Mitas, M. Chandler Bennett, Guangming Wang, Cody A. Melton
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 correlated methods but also in mainstream approaches. The ccECPs are based
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7adc1919ae69aa7a7b50c2c0f3d2f4a4
http://arxiv.org/abs/1805.00607
http://arxiv.org/abs/1805.00607