Péter R. Surján

A Festschrift from Theoretical Chemistry Accounts

Ágnes Szabados, Mihály Kállay, Péter G. Szalay (Herausgeber)

Buch | Softcover

VI, 266 Seiten

2018 | Softcover reprint of the original 1st ed. 2016
Springer Berlin (Verlag)
978-3-662-57037-1 (ISBN)

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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.

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
Themenwelt	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