Results 131 to 140 of about 10,291,480 (158)

Relation between tight-binding and scattering theory for overlapping potentials

Journal of Physics C: Solid State Physics, 1979
A new form of tight-binding theory appropriate to a superposition of spherical overlapping atomic potentials at energies E below the vacuum zero is proposed. The method differs from the standard LCAO approach in that the basis orbitals are solutions of a modified atomic Schrodinger equation in which the potential is scaled by multiplicative factors ...
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Tight-binding prediction of tetrahedral semiconductor ionization potentials

Physical Review B, 1989
, Lefebvre, , Lannoo, , Allan
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Copper clusters simulated by a many-body tight-binding potential

Philosophical Magazine B, 1993
Abstract We have estimated the classical ground states of copper clusters consisting of 13–1289 atoms using a tight-binding many-body potential. Starting from perfect face-centred-cubic (f.c.c.) and icosahedral structures, each system was allowed to evolve toward its inherent structure (that is the nearest local minimum energy configuration at T = 0K).
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Accurate Quantitative Determination of Affinity and Binding Kinetics for Tight Binding Inhibition of Xanthine Oxidase

Biomedicine and Pharmacotherapy, 2021
Wenning Yang, Guopeng Wang, Xiaoquan Jiang   +2 more
exaly  

Tight-binding potential for hydrocarbons

Physical Review B, 2001
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MagneticTB: A Package for Tight-Binding Model of Magnetic and Non-Magnetic Materials

Computer Physics Communications, 2022
Gui-Bin Liu, Zhi-Ming Yu, Yugui Yao
exaly  

Erratum: Environment-dependent tight-binding potential model

Physical Review B, 1996
, Tang, , Wang, , Chan, , Ho
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Environment-Dependent Tight-Binding Potential Models

2005
C. Z. Wang, K. M. Ho
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Self-consistent band-edge deformation potentials in a tight-binding framework

Physical Review B, 1988
, Priester, , Allan, , Lannoo
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Extended Tight-Binding Quantum Chemistry Methods

Wiley Interdisciplinary Reviews: Computational Molecular Science, 2021
Sebastian Spicher, Sebastian Ehlert, Jakob Seibert   +2 more
exaly