A Festschrift from Theoretical Chemistry Accounts by Péter R. Surján

Book Description:
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.

Péter R. Surján: A Festschrift from Theoretical Chemistry Accounts

Author(s): Ágnes Szabados, Mihály Kállay, Péter G. Szalay (eds.)

Series: Highlights in Theoretical Chemistry 12

Publisher: Springer-Verlag Berlin Heidelberg, Year: 2016

ISBN: 978-3-662-49824-8

Title: A Festschrift from Theoretical Chemistry Accounts
Editor: Ágnes Szabados, Mihály Kállay, Péter G. Szalay
Edition: 12 (Highlights in Theoretical Chemistry)
Publisher: Springer Publications
Length: 259 pages
Size: 9.47 MB
Language: English

A Festschrift from Theoretical Chemistry Accounts by Péter R. Surján Table Of Contents

Front Matter….Pages i-vi
Preface to the special collection of theoretical chemistry accounts in honour of Péter R. Surján….Pages 1-1
Combination of many-body perturbation theory and quantum electrodynamics….Pages 3-7
Efficient calculation of the density response function from generalized polarizabilities….Pages 9-14
Use of graphics processing units for effi cient evaluation of derivatives of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature….Pages 15-23
Relations between real molecules through abstract molecules: the reference cluster approach….Pages 25-30
Hermitian “chemical” Hamiltonian: an alternative ab initio method….Pages 31-40
Internal coordinates and orthogonality: features of the pseudoinverse of the Eliashevich–Wilsonian B-matrix….Pages 41-45
Helical molecular redox actuators with pancake bonds?….Pages 47-56
Atoms and bonds in molecules: topology and properties….Pages 57-71
Topological coordinates for bar polyhex carbon structures….Pages 73-79
Hydrocarbon chains and rings: bond length alternation in finite molecules….Pages 81-88
On the non-integer number of particles in molecular system domains: treatment and description….Pages 89-97
Local random phase approximation with projected oscillator orbitals….Pages 99-114
A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach….Pages 115-121
Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations….Pages 123-132
A QM/MM program using frozen localized orbitals and the Huzinaga equation….Pages 133-144
Partial-wave decomposition of the ground-state wavefunction of the two-electron harmonium atom….Pages 145-148
Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology….Pages 149-155
Spin contamination and noncollinearity in general complex Hartree–Fock wave functions….Pages 157-164
Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states….Pages 165-173
Unconventional bond functions for quantum chemical calculations….Pages 175-180
Excitation energies from time-dependent generalized valence bond method….Pages 181-187
Novel orthogonalization and biorthogonalization algorithms….Pages 189-197
Deviation from the anti-Markovnikov rule: a computational study of the regio- and stereoselectivity of diene hydroboration reactions….Pages 199-204
A second-order multi-reference quasiparticle-based perturbation theory….Pages 205-217
Second-order Møller–Plesset perturbation (MP2) theory at finite temperature: relation with Surján’s density matrix MP2 and its application to linear-scaling divide-and-conquer method….Pages 219-227
….Pages 229-234


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