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KORRINGAKOHNROSTOKER KKR AND PLANEWAVE PW
COMBINED REPRESENTATION METHOD
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a-N2 phase a-N2 structure accuracy atomic orbitals band gap band structure bandwidth basis set Bloch levels bohr or equivalently Brillouin zone centered charge density coefficients combined representation method computer programs convergence corresponding crystal structure cube defined diagonal dielectric function discussed in Chapter eigenfunctions expansion expected fcc structure Figure III-3 finite free molecule higher densities III-l interproton distance K-vectors KKR and PW KKR method lattice constant linear combinations localized orbital logarithmic derivative low density lowest conduction band lowest eigenvalue Lundqvist matrix elements metallic phase molecular phase molecules muffin-tin approximation muffin-tin potential nearest neighbor normal density normalized to h2/2m obtained orientation orthogonal parameter perturbation phase of hydrogen Phys plane waves plane-wave Poisson's equation protons PW method reciprocal lattice vectors secular equation self-consistent simple cubic solid hydrogen solid molecular hydrogen solid-H2 solved spherical harmonics Table III-4 theory tight-binding total energy transition truncation radius valence bands wave function wave vectors zero pressure