Péter R. Surján
A Festschrift from Theoretical Chemistry Accounts
Péter R. Surján
A Festschrift from Theoretical Chemistry Accounts
In this Festschrift dedicated to the 60th birthday of Péter R. Surján, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.
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.
From the content: Preface
Local random phase approximation with projected oscillator orbitalsOrthogonality-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.
Szabados, Ágnes
Kállay, Mihály
Szalay, Péter G.
| ISBN | 978-3-662-57037-1 |
|---|---|
| Artikelnummer | 9783662570371 |
| Medientyp | Buch |
| Auflage | Softcover reprint of the original 1st ed. 2016 |
| Copyrightjahr | 2018 |
| Verlag | Springer, Berlin |
| Umfang | 266 Seiten |
| Abbildungen | VI, 266 p. 102 illus., 79 illus. in color. |
| Sprache | Englisch |
