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Exploring the electronic potential of effective tight-binding hamiltonians
Materials Today QuantumThe linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight-binding (TB) method. In most of the implementations only the basis set and the coupling constants are provided, without
Graziâni Candiotto
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Environment-dependent tight-binding potential model [PDF]
Physical Review B, 1996 We present a tight-binding model which goes beyond the traditional two-center approximation and allows the hopping parameters and the repulsive energy to be dependent on the binding environment. Using carbon as an example, we show that the approach improves remarkably the transferability of the tight-binding model.
Tang, Mingsheng +3 more
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A transferable tight-binding potential for carbon
Journal of Physics: Condensed Matter, 1992 An interatomic potential for carbon is developed that is based on an empirical tight-binding approach. The model reproduces accurately the energy-versus-volume diagram of carbon polytypes and gives a good description of the phonons and elastic constants for carbon in the diamond and graphite structures.
Xu, Chunhui +3 more
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OBTAINING IONIC FORCES BY THE TOTAL-ENERGY TIGHT-BINDING METHOD [PDF]
TASK Quarterly, 2007 Applying a non-orthogonal tight-binding method to calculate ionic forces in a moleculardynamics simulation vastly improves the transferability the model’s transferability to different environments, compared with the traditional empirical potential ...
JACEK DZIEDZIC
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Coordination-dependent tight-binding potentials for carbon-based materials
Journal of Physics: Condensed Matter, 1995 We point out the important role of coordination-dependent terms in tight-binding potentials for carbon structures, as required by the strong changes in orbital hybridization, especially for low-coordination phases. We discuss the performances of two forms of potential on the basis of the cohesion energy and molecular dynamics predictions, as compared ...
Serra, S, Molteni, C, MIGLIO, LEONIDA
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Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems [PDF]
, 2022 This review focuses on the application of Density Functional Tight Binding (DFTB) to electronic-excited states, which has attracted significant attention for extending the computationally efficient approach to the time domain.
Bryan, Wong +2 more
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Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials
The Journal of Physical Chemistry A, 2022 We calculate transformation pathways between fullerene and octahedral carbon clusters and between a buckyball and its bowl-shaped isomer. The energies and gradients are provided by efficient tight-binding potentials, which are interfaced to our Energy Landscape exploration software.
Furman, David +2 more
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Application of the "kobs" method for the study of tight-binding reversible inhibitors [PDF]
, 2022 The mathematics and geometry of the "kobs" method under the tight-binding experimental conditions, when inhibitor depletion is significant, has not been fully explored in the existing biochemical kinetic literature.
Petr, Kuzmic
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Communications Biology, 2022 Cryo-EM structures reveal the role of glutathione (GSH) in poliovirus (PV) serotype 3 virus-like particle (VLP) stability, suggesting GSH or an analogous tight-binding antiviral offers potential for stabilizing VLP vaccines against PV.
Mohammad W. Bahar +10 more
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Size effect and structural transformations in ternar nanoparticles Tix-Al96-x-V4
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023 The final configurations obtained during crystallization in ternary metal nanoalloys Tix-Al96-x-V4 of various compositions were studied. The molecular dynamics method was used as an atomistic simulation method.
V.S. Myasnichenko +4 more
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