scholarly journals A Non-Hermitian Coupled Perturbed Hartree-Fock Method for Complex Potentials and Calculations of Electronic Structures with Electric Currents

2013 ◽  
Vol 38 (3) ◽  
pp. 397-404 ◽  
Author(s):  
Yuji Ikeda ◽  
Masato Senami ◽  
Akitomo Tachibana
Keyword(s):  
Electronic Structures ◽  
Complex Potentials ◽  
Electric Currents ◽  
Hartree Fock

scholarly journals On topological materials as photocatalysts for water splitting by visible light

2021 ◽  
Author(s):  
Ahmad Ranjbar ◽  
Hossein Mirhosseini ◽  
Thomas D Küehne
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
Water Oxidation ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Edge ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Hartree Fock ◽  
Topological Materials

Abstract We performed virtual materials screening to identify promising topological materials for photocatalytic water splitting under visible light irradiation. Topological compounds were screened based on band gap, band edge energy, and thermodynamics stability criteria. In addition, topological types for our final candidates were computed based on electronic structures calculated by means of hybrid density functional theory including exact Hartree-Fock exchange. Our final list contains materials which have band gaps between 1.0 eV and 2.7 eV in addition to band edge energies suitable for water oxidation and reduction. However, the topological types of these compounds calculated with the hybrid functional differ from those reported previously. To that end, we discuss the importance of computational methods for the calculation of atomic and electronic structures in materials screening processes.

Topological methods of quantum chemistry for a study of chemical reactivity

1980 ◽  
Vol 45 (9) ◽  
pp. 2452-2462 ◽  
Author(s):  
Jiří Pancíř
Keyword(s):  
Electronic Structures ◽  
Chemical Reactivity ◽  
Average Error ◽  
Medium Size ◽  
Electron Pairs ◽  
Hartree Fock ◽  
Structural Formulas ◽  
Quantum Chemical Model ◽  
Core Electrons ◽  
The One

In this paper all approximations are discussed which lead to a quantum chemical model which is adequate for structural formulas known in classical organic chemistry. Neglect of the energy differences caused by changes of valence and dihedral angles, i.e. neglect of all nonbonding interactions, leads to the separation of the Hartree-Fock matrix in blocks of core electrons, nonbonding electron pairs, two center blocks of σ-bonds and delocalized π-electronic structures. Such a procedure can be formulated at all levels of sophistication - from the one electron approximation to the MC-SCF method. Even on the one electron level, the average error in heats of atomization (35.9 kJ/mol) is lower than that of the more complicated geometrical methods MINDO/3 (52.1 kJ/mol) and MNDO (39.6 kJ/mol). The procedure suggested is about two orders of magnitude more efficient than geometrical ones of the same level and can be, therefore, used for a study of reaction mechanisms of medium size systems (30-50 atoms) without large expense.

The Mechanism of Slow Component Suppression in Lanthanum Doped Barium Fluoride Crystal

1994 ◽  
Vol 348 ◽  
Author(s):  
Gu Mu ◽  
Chen Lingyan ◽  
Li Qing ◽  
Wang Liming ◽  
Xiang Kaihua
Keyword(s):  
Electronic Structures ◽  
Cluster Model ◽  
Local Density ◽  
Slow Component ◽  
Barium Fluoride ◽  
Molecular Cluster ◽  
Entire System ◽  
Scintillation Light ◽  
Hartree Fock ◽  
Self Consistent

ABSTRACTThe electronic structures of pure BaF2 crystal and lanthanum doped BaF2 crystal have been calculated in a self-consistent molecular-cluster model. The cluster is embedded in the crystal lattice and the entire system treatediteratively in the Hartree-Fock-Slater local-density theory. As lanthanum doped BaF2 is concerned, the obtained results revealed that the F1–i which is introduced by the lanthanum may contribute to the suppression ofthe slow component in the scintillation light of BaF2 crystal.

BAND LIKE ELECTRONIC STRUCTURES IN SQUARE HOLLOW QUANTUM DOTS BY 3D-MHFKS CALCULATION

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2798-2803
Author(s):  
TOKIHIRO TAKIZAWA ◽  
HOSHIHITO OKADA ◽  
TAKEHIRO MATSUSE
Keyword(s):  
Quantum Dots ◽  
Electronic Structures ◽  
Energy Levels ◽  
Electron System ◽  
Particle Energy ◽  
Field Range ◽  
3 Dimensional ◽  
Hartree Fock ◽  
Mixed Symmetry ◽  
Chemical Potentials

To find novel aspects of the electronic structures in quantum dots (QD) from a view point of spatial broken symmetry, 3-dimensional-mesh Hartree-Fock-Kohn-Sham (3D-MHFKS) calculations1 are applied to the interacting electron system of electron number N in a symmetry broken hollow QD. For the case of a square hollow quantum dot confined in square hard wall (HW) potential (SSHQD), the magnetic ( B ) field dependence of the obtained single particle energy levels and chemical potentials in B-N diagram are shown to have a band like electronic structures over the wide B -field range up to 20T. To clarify the origin of the band like electronic structures in SSHQD, 3D-MHFKS calculations are also applied for the mixed symmetry QD's with a circular hollow in square HW potential (SCHQD) and with a square hollow in circular HW potential (CSHQD).

Sign in / Sign up

Export Citation Format

Share Document