Péter R. Surján
Springer Berlin (Verlag)
978-3-662-57037-1 (ISBN)
Agnes Szabados (Eotvos University, Budapest, Hungary) Mihaly Kallay (Budapest University of Technology and Economics, Hungary) Peter Szalay (Eotvos University, Budapest, Hungary)
From the content: Preface.- Local random phase approximation with projected oscillator orbitals.- Orthogonality-constrained Hartree-Fock and perturbation theory for high-spin open-shell excited states.- On the non-integer number of particles in molecular system domains: treatment and description.-Spin contamination and noncollinearity in general complex Hartree-Fock wave functions.-Partial-wave decomposition of the ground-state wavefunction of the two-electron harmonium atom.-Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transformation.
| Erscheinungsdatum | 05.03.2022 |
|---|---|
| Reihe/Serie | Highlights in Theoretical Chemistry |
| Zusatzinfo | VI, 266 p. 102 illus., 79 illus. in color. |
| Verlagsort | Berlin |
| Sprache | englisch |
| Maße | 210 x 279 mm |
| Gewicht | 6689 g |
| Themenwelt | Naturwissenschaften ► Chemie ► Physikalische Chemie |
| Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik | |
| Schlagworte | Biorthogonalization algorithms • Hartree–Fock theory • Hartree-Fock Theory • Hartree-Fock wave functions • Hartree–Fock wave functions • Molecular Modeling • Orthogonalization algorithms • perturbation theory • Quantum Chemistry |
| ISBN-10 | 3-662-57037-8 / 3662570378 |
| ISBN-13 | 978-3-662-57037-1 / 9783662570371 |
| Zustand | Neuware |
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