Péter R. Surján

A Festschrift from Theoretical Chemistry Accounts

AvÁgnes Szabados,Mihály Kállay

Häftad, Engelska, 2018

Del i serien Highlights in Theoretical Chemistry

1 140 kr

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Beskrivning

Surján, selected researchers in theoretical chemistry present research highlights on major developments in the field. 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.

Produktinformation

Utgivningsdatum:2018-05-27
Mått:210 x 279 x 15 mm
Vikt:671 g
Format:Häftad
Språk:Engelska
Serie:Highlights in Theoretical Chemistry
Antal sidor:266
Förlag:Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
ISBN:9783662570371

Utforska kategorier

Fysikalisk kemi inom Naturvetenskap och teknik
Fysik inom Naturvetenskap och teknik
Kvantfysik inom Naturvetenskap och teknik

Mer om författaren

Agnes Szabados (EotvosUniversity, Budapest, Hungary) Mihaly Kallay (Budapest University of Technologyand Economics, Hungary)Peter Szalay (Eotvos University, Budapest, Hungary)

Innehållsförteckning

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.