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About This Product
■Summary
BAND is density functional theory software that handles periodic systems for the purpose of studying polymers, surfaces, bulk crystals, etc. No pseudopotential approximation is used, all-electron calculation or Frozen Highly accurate calculations using Core approximation are possible. Unlike many band calculation programs that adopt plane waves as basis functions, BAND can impose 1- to 2-dimensional periodic boundary conditions, resulting in true slab Allows efficient calculations using approximations ｡Atomic orbitals (numerical type + Slater type) are used as basis functions, and it is fully equipped with basis functions corresponding to all elements in the periodic table.It is also equipped with the same relativity theory as its sister program ADF. Therefore, it can be applied to various systems containing heavy atoms.
BAND is available within AMS (Amsterdam Modeling Suite), an integrated computational chemistry package.
■Function
1) Calculation method
・Density functional theory: LDA, GGA(BP, PW91, BLYP, PBE, PBEsol, etc.), GGA-D(D, D3, D3(BJ)), Meta-GGA(MO6L, TPSS, etc.), model(LB94, TB-mBJ), LDA+U
・Relativistic effect: Scalar(ZORA), Spin-Orbit(ZORA)
・Solvent effect: COSMO
・External field setting: Uniform electrostatic field (1 to 2 dimensions)
2) Structure prediction/reaction analysis
・Structural optimization calculation: quasi-Newton
・Transition state search: EF
3) Property calculation
・Band structure
・Density of state: total density of state, partial density of state, local density of state
・Atomic charge: Mulliken, Hirshfeld, Voronoi
・Vibration frequency calculation by numerical differentiation
・Phonon dispersion, thermodynamic properties (specific heat, free energy)
・Frequency-dependent dielectric function: Supports both inter-band and intra-band transitions
・Electron energy loss spectroscopy (EELS)
・NMR: Chemical tensor
・ESR: g tensor, A tensor, NQCC(EFG), Q tensor
4) Analysis function
・Binding energy analysis
・Charge density Fourier analysis
・AIM, ELF
5) Accuracy/efficiency
・Numeric type + Slater type atomic basis functions: Complete with all-electron basis functions and frozen core basis functions for all elements in the periodic table
・Efficient numerical integration using the Velde-Baerends numerical integration scheme*
* P. M. Boerrigter, G. te Velde, and E. J. Baerends, lnt. J. Quantum Chem. 33, 87 (1988).
G. te Velde and E. J. Baerends, J. Comput. Phys. 99, 84 (1992).
・Speed up Coulomb interaction by electron density fitting
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Product
Quantum chemistry calculation software BAND
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