Péter R. Surján: A Festschrift from Theoretical Chemistry Accounts

ISBN-13: 9783662570371 / Angielski / Miękka / 2018 / 266 str.

Agnes Szabados;Mihaly Kallay;Peter G Szalay

Spis treści

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.

O autorze

Agnes Szabados (Eotvos University, Budapest, Hungary)
Mihaly Kallay (Budapest University of Technology and Economics, Hungary)
Peter Szalay (Eotvos University, Budapest, Hungary)

Blurb

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.