Péter R. Surján A Festschrift from Theoretical Chemistry Accounts /

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Szabados, Ágnes (Επιμελητής έκδοσης), Kállay, Mihály (Επιμελητής έκδοσης), Szalay, Péter G. (Επιμελητής έκδοσης)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2016.
• Σειρά: Highlights in Theoretical Chemistry, 12
• Θέματα: Chemistry.; Physical chemistry.; Chemistry, Physical and theoretical.; Atomic structure.; Molecular structure.; Spectra.; Theoretical and Computational Chemistry.; Atomic/Molecular Structure and Spectra.; Physical Chemistry.

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 i...

Πίνακας περιεχομένων:

• 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.