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A Comparison of Different ComputerOriented Methods
Diagonalization of Hermitian Matrices Maximization
Theory and Application
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accuracy approximation APW method APW pseudopotential atomic band calculations band structure basis functions basis set Bloch functions Bloch sums Brillouin zone charge density Chem coefficients convergence core correlation cube cubic d-band derivatives determined diagonal discussed eigenvalues eigenvectors electron energy bands energy levels error evaluated exchange expansion experimental Fermi energy Fermi surface Fermi surface data form factor Fourier given gradient Hamiltonian Hartree-Fock integral interpolation iteration J. C. Slater KKR method Kohn LCAO linear combinations lithium matrix elements mesh obtained one-electron operator OPW's orbitals orthogonality parameters phase shifts Phys plane waves procedure pseudopotential Quantum radial reciprocal lattice vectors region scattering scheme Schrodinger equation SCOPW secular equation self-consistent solids solution spherical harmonics spin star structure constants symmetry Table technique theory tight-binding tion transform transition metals unit cell valence variational wave function wave vector wavefunction zero