✍ Scribed by João da Providencia; Maria da Conceição Ruivo; Célia A de Sousa
No coin nor oath required. For personal study only.
Well known results of the strong coupling theory of the polaron are derived by simple variational methods (The Hartree-Fock and the Generator Coordinate Methods) based on coherent-state-wave-functions describing the electron surrounded by a phonon cloud.
📜 SIMILAR VOLUMES
The generator coordinate Hartree᎐Fock method is applied to Ž . generate a universal Gaussian basis set for the heavy atoms from Ce Z s 58 Ž . through Lr Z s 103 . The Hartree᎐Fock energies obtained with our universal Gaussian basis set are compared with the new numerical Hartree᎐Fock results of Koga
We have applied a discretized version of the generator coordinate Hartree᎐Fock method to generate adapted Gaussian basis sets for atoms Cs Ž . Ž . Zs55 to Lr Z s 103 . Our Hartree᎐Fock total energy results, for all atoms studied, are better than the corresponding Hartree᎐Fock energy results attained
The generator coordinate Hartree᎐Fock GCHF method is employed as a criterion for the selection of a 18 s12 p Gaussian basis for the atoms Na᎐Ar. The role of the weight functions in the assessment of the numerical integration range of the GCHF Ž . equations is shown. The extended basis is then contra
Accurate Gaussian basis sets (18s for Li and Be and 20s11p for the atoms from B to Ne) for the first-row atoms, generated with an improved generator coordinate Hartree-Fock method, were contracted and enriched with polarization functions. These basis sets were tested for B 2 , C 2 , BeO, CN -, LiF,