Zobrazeno 1 - 10
of 499
pro vyhledávání: '"P, Mitáš"'
Autor:
Mitas, Lubos
We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function of the at
Externí odkaz:
http://arxiv.org/abs/2406.11083
Autor:
Wines, Daniel, Ahn, Jeonghwan, Benali, Anouar, Kent, Paul R. C., Krogel, Jaron T., Kwon, Yongkyung, Mitas, Lubos, Reboredo, Fernando A., Rubenstein, Brenda, Saritas, Kayahan, Shin, Hyeondeok, Štich, Ivan, Ataca, Can
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These 2D structu
Externí odkaz:
http://arxiv.org/abs/2406.02753
Autor:
Mitas, Lubos
We derive many-body single- and multi-reference wave functions for quantum Monte Carlo of periodic systems with an anti-symmetric portion that explicitly integrates over the Brillouin zone of one-particle Bloch states. The wave functions are BCS-like
Externí odkaz:
http://arxiv.org/abs/2309.15262
Autor:
Zhou, Haihan, Kincaid, Benjamin, Wang, Guangming, Annaberdiyev, Abdulgani, Ganesh, Panchapakesan, Mitas, Lubos
We construct correlation-consistent effective core potentials (ccECPs) for a selected set of heavy atoms and f-elements that are of significant current interest in materials and chemical applications, including Y, Zr, Nb, Rh, Ta, Re, Pt, Gd, and Tb.
Externí odkaz:
http://arxiv.org/abs/2309.12145
Autor:
Annaberdiyev, Abdulgani, Mandal, Subhasish, Mitas, Lubos, Krogel, Jaron T., Ganesh, Panchapakesan
Publikováno v:
npj Quantum Mater. 8, 1-13 (2023)
A member of the RMn$_6$Sn$_6$ rare-earth family materials, TbMn$_6$Sn$_6$, 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 H
Externí odkaz:
http://arxiv.org/abs/2302.01903
We construct a new modification of correlation consistent effective potentials (ccECPs) for late $3d$ 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 rather m
Externí odkaz:
http://arxiv.org/abs/2207.02265
This paper studies the problem of expected loss minimization given a data distribution that is dependent on the decision-maker's action and evolves dynamically in time according to a geometric decay process. Novel algorithms for both the information
Externí odkaz:
http://arxiv.org/abs/2204.08281
Autor:
Isaacs, Eric B., Shin, Hyeondeok, Annaberdiyev, Abdulgani, Wolverton, Chris, Mitas, Lubos, Benali, Anouar, Heinonen, Olle
Publikováno v:
Phys. Rev. B 105, 224110 (2022)
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:
http://arxiv.org/abs/2204.03441
Publikováno v:
Phys. Rev. B 106, 075127 (2022)
Layered material $\alpha$-RuCl$_3$ has caught wide attention due to its possible realization of Kitaev's spin liquid and its electronic structure that involves the interplay of electron-electron correlations and spin-orbit effects. Several DFT$+U$ st
Externí odkaz:
http://arxiv.org/abs/2203.15949
Autor:
Wang, Guangming, Kincaid, Benjamin, Zhou, Haihan, Annaberdiyev, Abdulgani, Bennett, M. Chandler, Krogel, Jaron T., Mitas, Lubos
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:
http://arxiv.org/abs/2202.04747