Péter R. Surján

A Festschrift from Theoretical Chemistry Accounts

Häftad, Engelska, 2018

AvÁgnes Szabados,Mihály Kállay,Péter G. Szalay,Agnes Szabados,Mihaly Kallay,Peter G. Szalay

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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

Utgivningsdatum2018-05-27
Mått210 x 279 x 15 mm
Vikt671 g
FormatHäftad
SpråkEngelska
SerieHighlights in Theoretical Chemistry
Antal sidor266
FörlagSpringer-Verlag Berlin and Heidelberg GmbH & Co. KG
ISBN9783662570371

Tillhör följande kategorier

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

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.