相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Deductive molecular mechanics of carbon allotropes (Review article)
I. V. Popov et al.
LOW TEMPERATURE PHYSICS (2020)
Transferability of self-energy correction in tight-binding basis constructed from first principles
Manoar Hossain et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Maximal Orbital Analysis of Molecular Wavefunctions
Michel Dupuis et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)
Synergistic View of Magnetism, Chemical Activation, and Oxygen Reduction Reaction as Well as Oxygen Evolution Reaction Catalysis of Carbon-Doped Hexagonal Boron Nitride from First Principles
Rita Maji et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Optical Properties of Layered Hybrid Organic-Inorganic Halide Perovskites: A Tight-Binding GW-BSE Study
Yeongsu Cho et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Many-body corrected tight-binding Hamiltonians for an accurate quasiparticle description of topological insulators of the Bi2Se3 family
Irene Aguilera et al.
PHYSICAL REVIEW B (2019)
Deductive molecular mechanics of four-coordinated carbon allotropes
Ilya V. Popov et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations
Dominik Gresch et al.
PHYSICAL REVIEW MATERIALS (2018)
Tunable electronic and magneto-optical properties of monolayer arsenene: From GW(0) approximation to large-scale tight-binding propagation simulations
Jin Yu et al.
PHYSICAL REVIEW B (2018)
Nearest-neighbor sp3s* tight-binding parameters based on the hybrid quasi-particle self-consistent GW method verified by modeling of type-II superlattices
Akitaka Sawamura et al.
JOURNAL OF APPLIED PHYSICS (2017)
Thermal transport in novel carbon allotropes with sp2 or sp3 hybridization: An ab initio study
Sheng-Ying Yue et al.
PHYSICAL REVIEW B (2017)
Accurate tight-binding Hamiltonians for two-dimensional and layered materials
Luis A. Agapito et al.
PHYSICAL REVIEW B (2016)
Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles
Pino D'Amico et al.
PHYSICAL REVIEW B (2016)
Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept
Michael W. Schmidt et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Activation of Graphenic Carbon Due to Substitutional Doping by Nitrogen: Mechanistic Understanding from First Principles
Joydeep Bhattacharjee
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
A Simple Geometrical Path Towards Hybrid Orbitals
Denis Rafael Nacbar et al.
MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS (2014)
Quasiparticle band structure and tight-binding model for single- and bilayer black phosphorus
A. N. Rudenko et al.
PHYSICAL REVIEW B (2014)
A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions
Aaron C. West et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Tight-binding model for graphene π-bands from maximally localized Wannier functions
Jeil Jung et al.
PHYSICAL REVIEW B (2013)
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
Jack Deslippe et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Maximally localized Wannier functions in LaMnO3 within PBE plus U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for eg perovskites
C. Franchini et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2012)
Maximally localized Wannier functions: Theory and applications
Nicola Marzari et al.
REVIEWS OF MODERN PHYSICS (2012)
Natural hybrid orbitals: Ab initio SCF and CI results for CO and NiCO
A. B. Rives et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Calculating phase-coherent quantum transport in nanoelectronics with ab initio quasiatomic orbital basis set
Xiaofeng Qian et al.
PHYSICAL REVIEW B (2010)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
A route to tunable direct band-gap diamond devices: Electronic structures of nanodiamond crystals
Takao Sasagawa et al.
JOURNAL OF APPLIED PHYSICS (2008)
Quasiatomic orbitals for ab initio tight-binding analysis
Xiaofeng Qian et al.
PHYSICAL REVIEW B (2008)
Tight-binding description of the quasiparticle dispersion of graphite and few-layer graphene
A. Grueneis et al.
PHYSICAL REVIEW B (2008)
Quasiparticle energies and band gaps in graphene nanoribbons
Li Yang et al.
PHYSICAL REVIEW LETTERS (2007)
Localized orbital description of electronic structures of extended periodic metals, insulators, and confined systems: Density functional theory calculations
J Bhattacharjee et al.
PHYSICAL REVIEW B (2006)
Optical properties and structure of nanodiamonds
JY Raty et al.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2005)
Electron emission from diamondoids: A diffusion quantum Monte Carlo study
ND Drummond et al.
PHYSICAL REVIEW LETTERS (2005)
Novel cage clusters of MoS2 in the gas phase
DMDJ Singh et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Band structure and quantum conductance of nanostructures from maximally localized wannier functions: The case of functionalized carbon nanotubes
YS Lee et al.
PHYSICAL REVIEW LETTERS (2005)
Generalized hybrid orbital (GHO) method for combining ab initio Hartree-Fock wave functions with molecular mechanics
JZ Pu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Ab initio transport properties of nanostructures from maximally localized Wannier functions
A Calzolari et al.
PHYSICAL REVIEW B (2004)
Quantum confinement and fullerenelike surface reconstructions in nanodiamonds
JY Raty et al.
PHYSICAL REVIEW LETTERS (2003)
Atomic orbitals, symmetry, and coordination polyhedra
RB King
COORDINATION CHEMISTRY REVIEWS (2000)