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Akademický článek

The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6

Autor: Abdulgani Annaberdiyev, Subhasish Mandal, Lubos Mitas, Jaron T. Krogel, Panchapakesan Ganesh

Publikováno v: npj Quantum Materials, Vol 8, Iss 1, Pp 1-13 (2023)

Abstract A member of the RMn6Sn6 rare-earth family materials, TbMn6Sn6, recently showed experimental signatures of the realization of a quantum-limit Chern magnet. In this work, we use quantum Monte Carlo (QMC) and density functional theory with Hubb

Externí odkaz: https://doaj.org/article/aa38221198d74e93aa1532f8d8c79a59

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High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method

Autor: M. Chandler Bennett, Fernando A. Reboredo, Lubos Mitas, Jaron T. Krogel

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

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Electronic structure of α−RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods

Autor: Abdulgani Annaberdiyev, Cody A. Melton, Guangming Wang, Lubos Mitas

Publikováno v: Physical Review B. 106

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::87c227eef326e77a9cefb856d2b7573b
https://doi.org/10.1103/physrevb.106.075127

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Assessing the accuracy of compound formation energies with quantum Monte Carlo

Autor: Eric B. Isaacs, Hyeondeok Shin, Abdulgani Annaberdiyev, Chris Wolverton, Lubos Mitas, Anouar Benali, Olle Heinonen

Publikováno v: Physical Review B. 105

Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to compute the f

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb198b1dd71eee3ecefcdfb94d33f11b
https://doi.org/10.1103/physrevb.105.224110

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A new generation of effective core potentials from correlated and spin-orbit calculations: selected heavy elements

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

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A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities

Autor: Haihan Zhou, Abdulgani Annaberdiyev, Anthony Scemama, Guangming Wang, Michel Caffarel, Lubos Mitas, Benjamin Kincaid

Publikováno v: Chemical Physics
Chemical Physics, Elsevier, 2022, 554, pp.111402. ⟨10.1016/j.chemphys.2021.111402⟩
Chemical Physics, 2022, 554, pp.111402. ⟨10.1016/j.chemphys.2021.111402⟩

We study beryllium dihydride (BeH$_2$) and acetylene (C$_2$H$_2$) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the fixed-node DMC

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e63c6651824ff6181b59bb8157d541e5
https://hal.archives-ouvertes.fr/hal-03354453

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Robust, Non-Perturbative Inclusion of Spin-Orbit Effects Into QMC

Autor: Cody Melton, Raymond Clay, III, Luke Shulenburger, Michael Bennett, Abdulgani Annaberdiyev, Guangming Wang, Haihan Zhou, Benjamin Kincaid, Lubos Mitas

Publikováno v: Proposed for presentation at the 2021 EFRC-Hub-CMS-CCS Principal Investigators' Meeting held October 18-19, 2021 in , ..

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fed89cba7a4b6b8023c09fa7ae86ae3a
https://doi.org/10.2172/1889355

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Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations

Autor: Benjamin Kincaid, Guangming Wang, Haihan Zhou, Lubos Mitas

Publikováno v: The Journal of Chemical Physics. 157:174307

We construct a new modification of correlation consistent effective core potentials (ccECPs) for late 3 d elements Cr–Zn with Ne-core that are adapted for efficiency and low energy cut-offs in plane wave calculations. The decrease in accuracy is ra

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7a6fe744b90da38738774568d50b644
https://doi.org/10.1063/5.0109098

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Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo

Autor: Roman Fanta, Petr Jurečka, Matúš Dubecký, Lubos Mitas, Matej Ditte

Publikováno v: Journal of Chemical Theory and Computation. 15:3552-3557

Single-determinant (SD) fixed-node diffusion Monte Carlo (FNDMC) gains popularity as a benchmark method scalable to large noncovalent systems, although its accuracy limits are not yet fully mapped out. We report on an interesting example of significa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7301d2bae3d05f810f5a3b7955612ad0
https://doi.org/10.1021/acs.jctc.9b00096

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