- g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)
2025/06/23 by Thomas Froitzheim, Marcel Müller, Andreas Hansen +1 · 1 voice · 2 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Computer science #Condensed matter physics #Electron and X-Ray Spectroscopy Techniques #Electronic structure #Mathematics #Physics #Surface and Thin Film Phenomena #Tight binding
- Non-Hermitian scattering on a tight-binding lattice
2019/10/31 by Phillip C. Burke, Jan Wiersig, Masudul Haque · 1 citation
Physics and Astronomy · #Condensed matter physics #Eigenvalues and eigenvectors #Electronic structure #Hermitian matrix #Imaginary time #Lattice (music) #Molecular physics #Nonlinear Photonic Systems #Physics #Quantum #Quantum Mechanics and Non-Hermitian Physics #Quantum chaos and dynamical systems #Quantum dynamics #Quantum mechanics #Scattering #Tight binding #Transmission (telecommunications) #Transmission coefficient #Wave function #cond-mat.other #quant-ph
- Ab initio calculation of the shift photocurrent by Wannier interpolation
2018/04/30 by Julen Ibañez-Azpiroz, Stepan S. Tsirkin, Ivo Souza · 2 citations
Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemistry #Diagonal #Electronic structure #GaN-based semiconductor devices and materials #Hamiltonian (control theory) #Mathematical analysis #Mathematics #Operator (biology) #Physics #Quantum and electron transport phenomena #Quantum mechanics #Subspace topology #Tight binding #Wannier function #cond-mat.mtrl-sci
- Critical eigenstates and their properties in one- and two-dimensional quasicrystals
2017/06/21 by Nicolas Macé, Anuradha Jagannathan, Pavel Kalugin +2 · 1 citation
Materials Science · Mathematics · Physics and Astronomy · #Chain (unit) #Class (philosophy) #Combinatorics #Condensed matter physics #Eigenvalues and eigenvectors #Electronic structure #Fibonacci number #Fractal #Mathematical analysis #Mathematical physics #Mathematics #Multifractal system #Penrose tiling #Physics #Quantum mechanics #Quasicrystal #Quasicrystal Structures and Properties #Quasiperiodic function #Substitution tiling #Tight binding #cond-mat.dis-nn #cond-mat.mes-hall
- Symmetry, distorted band structure, and spin-orbit coupling of group-III metal-monochalcogenide monolayers
2015/08/31 by Pengke Li, Ian Appelbaum · 1 citation
Chemistry · Engineering · Materials Science · Physics and Astronomy · #2D Materials and Applications #Chemistry #Condensed matter physics #Electron #Electronic band structure #Electronic structure #Molecular physics #Perovskite Materials and Applications #Physics #Point reflection #Quantum Dots Synthesis And Properties #Quantum mechanics #Spin polarization #Spin–orbit interaction #Tight binding #cond-mat.mes-hall #cond-mat.mtrl-sci
- The electronic structure of the high-symmetry perovskite iridate Ba2IrO4
2013/10/08 by S. Moser, Simon Moser, Luca Moreschini +20 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Angle-resolved photoemission spectroscopy #Antiferromagnetism #Atomic physics #Binding energy #Chemistry #Condensed matter physics #Crystallography #Electronic band structure #Electronic structure #Ion #Magnetic and transport properties of perovskites and related materials #Mott insulator #Octahedron #Perovskite (structure) #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Tight binding #cond-mat.str-el
- Tight-binding approach to uniaxial strain in graphene
2008/11/30 by Vitor M. Pereira, A. H. Castro Neto, N. M. R. Peres · 2 citations
Materials Science · Physics and Astronomy · #Anisotropy #Band gap #Condensed matter physics #Dirac fermion #Electron #Electronic structure #Gapless playback #Graphene #Graphene research and applications #Lattice (music) #Materials science #Physics #Quantum and electron transport phenomena #Quantum mechanics #Spectral gap #Tight binding #Topological Materials and Phenomena #cond-mat.mes-hall #cond-mat.mtrl-sci
- Spectral and Fermi surface properties from Wannier interpolation
2007/02/23 by Jonathan R. Yates, Xinjie Wang, David Vanderbilt +1 · 11 citations
Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic orbital #Classical mechanics #Electron #Electronic structure #Hamiltonian (control theory) #Interpolation (computer graphics) #Magnetic properties of thin films #Mathematical analysis #Mathematics #Physics #Quantum mechanics #Surface and Thin Film Phenomena #Tight binding #Wannier function #cond-mat.mtrl-sci
- Hexagon-preserving carbon foams: Properties of hypothetical carbon allotropes
2006/12/05 by Gotthard Seifert, Agnieszka Kuc, Thomas Heine · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Carbon Nanotubes in Composites #Carbon fibers #Carbon nanofoam #Carbon nanotube #Chemical engineering #Chemical physics #Chemistry #Composite material #Composite number #Computational chemistry #Density functional theory #Diamond #Diamond-like carbon #Electronic structure #Graphene research and applications #Graphite #Materials science #Nanotechnology #Porosity #Structural stability #Thin film #Tight binding #cond-mat.mtrl-sci
- Nonexponential Decay Via Tunneling in Tight-Binding Lattices and the Optical Zeno Effect
2006/09/11 by Stefano Longhi · 3 citations
Physics and Astronomy · #Cold Atom Physics and Bose-Einstein Condensates #Condensed matter physics #Electronic structure #Exponential decay #Exponential function #Lattice (music) #Metastability #Nonlinear Photonic Systems #Open quantum system #Optical lattice #Physics #Quantum #Quantum Zeno effect #Quantum chaos and dynamical systems #Quantum mechanics #Quantum tunnelling #Realization (probability) #Superfluidity #Tight binding #Zeno's paradoxes #quant-ph
- Unconventional metal-insulator transition in two dimensions
2005/09/30 by Manuela Capello, Federico Becca, Seiji Yunoki +1 · 1 citation
Materials Science · Physics and Astronomy · #Condensed matter physics #Electron #Electronic and Structural Properties of Oxides #Electronic structure #Function (biology) #Phase transition #Physics #Physics of Superconductivity and Magnetism #Plasmon #Quantum and electron transport phenomena #Quantum mechanics #Quasiparticle #Superconductivity #Tight binding #Vortex #cond-mat.str-el
- Semiconductor effective charges from tight-binding theory
1996/01/15 by J. Bennetto, David Vanderbilt · 3 citations
Chemistry · Physics and Astronomy · #Chemistry #Electronic structure #Perturbation theory (quantum mechanics) #Physics #Physics of Superconductivity and Magnetism #Quantum and electron transport phenomena #Quantum mechanics #Semiconductor #Statistical physics #Surface and Thin Film Phenomena #Tight binding #Wave function #cond-mat.mtrl-sci #mtrl-th
- A simple measure of electron localization in atomic and molecular systems
1990/05/01 by A. D. Becke, Axel D. Becke, Kenneth E. Edgecombe +1 · 134 citations
Chemistry · Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic physics #Chemistry #Computer science #Crystallography and molecular interactions #Electron #Electron localization function #Electronic structure #Lone pair #Measure (data warehouse) #Molecular orbital #Molecule #Open shell #Physics #Quantum mechanics #Simple (philosophy) #Spin (aerodynamics) #Statistical physics #Surface Chemistry and Catalysis #Tight binding #Unitary state
- Band Structure of Graphite
1958/01/15 by J. C. Slonczewski, P. R. Weiss · 90 citations
Materials Science · Physics and Astronomy · #Brillouin zone #Carbon Nanotubes in Composites #Condensed matter physics #Electronic band structure #Electronic structure #Graphene research and applications #Graphite #Lattice (music) #Materials science #Molecular physics #Perturbation (astronomy) #Photonic Crystals and Applications #Physics #Quantum mechanics #Tight binding