Zobrazeno 1 - 10
of 127
pro vyhledávání: '"Gidopoulos, Nikitas"'
Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several density functional approximations within the generalised
Externí odkaz:
http://arxiv.org/abs/2409.13647
Publikováno v:
J. Chem. Phys. 158, 184105 (2023)
A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. {\bf 136}, 224109 (2012)]. As illustrated, a convenient variational
Externí odkaz:
http://arxiv.org/abs/2304.10875
We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-interaction-corrected exchange potential, as obtained from our constra
Externí odkaz:
http://arxiv.org/abs/2110.01016
Autor:
Gidopoulos, Nikitas I.
Publikováno v:
J. Phys.: Condens. Matter 34 14LT01 (2022)
I construct a simple model to demonstrate that when the many-electron quantum state of a material is near a quantum phase transition and the vibrational motion of a phonon explores the potential energy surface near the transition point, then an impen
Externí odkaz:
http://arxiv.org/abs/2110.01003
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and correlation (
Externí odkaz:
http://arxiv.org/abs/2110.00969
Autor:
Callow, Timothy J., Pearce, Benjamin J., Pitts, Tom, Lathiotakis, Nektarios N., Hodgson, Matthew J. P., Gidopoulos, Nikitas I.
Publikováno v:
Faraday Discussions 224, 126-144 (2020)
We review and expand on our work to impose constraints on the effective Kohn Sham (KS) potential of local and semi-local density functional approximations. In this work, we relax a previously imposed positivity constraint, which increased the computa
Externí odkaz:
http://arxiv.org/abs/2005.10562
Publikováno v:
J. Chem. Phys. 152, 164114 (2020)
We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) which shares that density. Our method employs the concept of screening density, which is naturally constrained by the inversion pro
Externí odkaz:
http://arxiv.org/abs/2002.12145
In the constrained minimization method of Gidopoulos and Lathiotakis (J. Chem. Phys. 136, 224109), the Hartree exchange and correlation Kohn-Sham potential of a finite $N$-electron system is replaced by the electrostatic potential of an effective cha
Externí odkaz:
http://arxiv.org/abs/1806.00092
A fundamental weakness of density functional theory (DFT) is the difficulty in making systematic improvements to approximations for the exchange and correlation functionals. In this paper, we follow a wave-function-based approach [N.I. Gidopoulos, Ph
Externí odkaz:
http://arxiv.org/abs/1805.12239
Autor:
Theophilou, Iris, Lathiotakis, Nektarios N., Gidopoulos, Nikitas I., Rubio, Angel, Helbig, Nicole
Publikováno v:
J. Chem. Phys. 143, 054106 (2015)
Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional condition that the
Externí odkaz:
http://arxiv.org/abs/1505.00627