Zobrazeno 1 - 10
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pro vyhledávání: '"Jacques, K."'
The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do better than the
Externí odkaz:
http://arxiv.org/abs/2409.15201
Autor:
Desmarais, Jacques K., Vignale, Giovanni, Bencheikh, Kamel, Erba, Alessandro, Pittalis, Stefano
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the construct
Externí odkaz:
http://arxiv.org/abs/2405.15530
Spin-currents via the gauge-principle for meta-generalized-gradient exchange-correlation functionals
Autor:
Desmarais, Jacques K., Maul, Jefferson, Civalleri, Bartolomeo, Erba, Alessandro, Vignale, Giovanni, Pittalis, Stefano
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron density: the
Externí odkaz:
http://arxiv.org/abs/2401.07581
Autor:
Desmarais, Jacques K., Ambrogio, Giacomo, Vignale, Giovanni, Erba, Alessandro, Pittalis, Stefano
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and accurate calc
Externí odkaz:
http://arxiv.org/abs/2309.11158
Autor:
Desmarais, Jacques K.
Recently a generalization of the ``\textit{modern theory of orbital magnetization}'' to include non-local Hamiltonians (e.g. hybrid functionals of the generalized Kohn-Sham theory) was provided for magnetic response properties. Results indicated ineq
Externí odkaz:
http://arxiv.org/abs/2308.15435
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined analytically,
Externí odkaz:
http://arxiv.org/abs/2306.04309
A computational procedure is developed for the efficient calculation of derivatives of integrals over non-separable Gaussian-type basis functions, used for the evaluation of gradients of the total energy in quantum-mechanical simulations. The approac
Externí odkaz:
http://arxiv.org/abs/2302.06364
Autor:
Desmarais, Jacques K., Boccuni, Alberto, Flament, Jean-Pierre, Kirtman, Bernard, Erba, Alessandro
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic KS-DFT/HF soluti
Externí odkaz:
http://arxiv.org/abs/2302.06143
An analysis of orbital magnetization in band insulators is provided. It is shown that a previously proposed electronic orbital angular-momentum operator generalizes the ``modern theory of orbital magnetization'' to include non-local Hamiltonians. Exp
Externí odkaz:
http://arxiv.org/abs/2302.05635
Autor:
Comaskey, William P., Bodo, Filippo, Erba, Alessandro, Mendoza-Cortes, Jose L., Desmarais, Jacques K.
The spin current density functional theory (SCDFT) is the generalization of the standard DFT to treat a fermionic system embedded in the effective external field produced by the spin-orbit coupling interaction. Even in the absence of a spin polarizat
Externí odkaz:
http://arxiv.org/abs/2208.13878