Zobrazeno 1 - 10
of 6 698
pro vyhledávání: '"ab initio electronic structure calculations"'
Autor:
Bhadoria, Poonam, Ramanathan, V.
Publikováno v:
In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 5 January 2024 304
Akademický článek
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Akademický článek
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Autor:
Zhang, Shiwei
The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a variety of model systems by stochastic sampling. We introduce the theo
Externí odkaz:
http://arxiv.org/abs/1807.06688
Autor:
Hegde, Ganesh, Bowen, R. Chris
The accuracy of a single s-orbital representation of Cu towards enabling multi-thousand atom ab initio calculations of electronic structure is evaluated in this work. If an electrostatic compensation charge of approximately 0.3 electrons per atom is
Externí odkaz:
http://arxiv.org/abs/1509.01204
We present an implicit solvent model for ab initio electronic structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurfa
Externí odkaz:
http://arxiv.org/abs/1112.1268
We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path versus the typi
Externí odkaz:
http://arxiv.org/abs/1305.2286
An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin-orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L1_0 structure. A realistic Slater-Koster parametrisation for single-element t
Externí odkaz:
http://arxiv.org/abs/1301.5369
Autor:
Pandey, Sudhir K.
Publikováno v:
Phys. Rev. B 84, 094407 (2011)
In the light of recent interesting experimental work on MgV$_2$O$_4$ we employ the density functional theory to investigate the crucial role played by different interaction parameters in deciding its electronic and magnetic properties. The strong Cou
Externí odkaz:
http://arxiv.org/abs/1108.5907
Ab initio electronic structure calculations of solid, solution-processed metallotetrabenzoporphyrins
Autor:
Shea, Patrick B., Kanicki, Jerzy
Publikováno v:
J. Appl. Phys. 111, 073709 (2012)
An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Bandstructures, densities of states, and orbitals are calculated for H2, Cu, Ni, and Zn core
Externí odkaz:
http://arxiv.org/abs/1105.2251