Fundamental world of quantum chemistry : a tribute to the memory of Per-Olov Löwdin / edited by Erkki J. Brändas and Eugene S. Kryachko.

• Vol. I. -- The kind and personal influence of Per-Olov Löwdin / J. Karle -- P.-O. Löwdin and the quantum mechanics of molecules / R. G. Woolley and B. T. Sutcliffe -- Symmetry breaking in the independent particle model / J. L. Stuber and J. Paldus -- The Hueckel-Hubbard Hamiltonian and its Gel’fand basis / F. A. Matsen -- Different orbitals for different spins, Löwdin’s idea / R. Pauncz -- The Pauli exclusive principle, spin-staistics connection, and permutation symmetry of many-particle wave functions / I. G. Kaplan -- The length and breadth of Löwdin-orthogonalizations / V. Srivastava -- Correlation between position and momentum. A phase-space view / J. P. Dahl -- Harmonic polynomials, hyperspherical harmonies, and sturmians / J. Avery -- Sturmian orbitals in quantum chemistry: an introduction / V. Aquilanti and A. Caligiana -- Molecular orbital calculations with numerically optimized orbital bases / J. D. Talman and R. Yan -- About overlap and chemical reality / G. Del Re -- Quantum mechanics of many-electron systems and the theories of chemical bond / M. A. C. Nascimento and A. G. H. Barbosa -- Brillouin-Wigner expansions in quantum chemistry: a robust approach to the quantum many-body problem in molecules / I. Hubac and S. Wilson -- Partitioning techniques in coupled-cluster theory / S. R. Gwaltney, G. J. O. Beran and M. Head-Gordon -- Density matrix theory – a retrospective / R. McWeeny -- Geometric aspects of the theory of density matrices and densities / J. E. Harriman -- Density matrix variational theory: strength of Weinhold-Wilson inequalities / M. Nakata, M. Ehara and H. Nakatsuji -- Density matrices for electrons with strong interactions / R. Erdahl -- Analytical Hartree-Fock wave functions for atoms and ions / A. J. Thakkar and T. Koga -- The origin of the molecular atomization energy explained with the HF and HF-CC models / E. Clementi and G. Corongiu -- Some exact energy relayionships / P. Politzer -- Shell effects in the relaxation energy of 1s-core ionization of atoms from He through Xe / J. Maruani, A. I. Kuleff, Ya, I. Delchev and C. Bonnelle -- Second order properties in tensor product space by CI techniques: computation of dispersion constants / G. L. Bendazzoli. 
• Vol. II. -- Non hermitian quantum mechanics: formalism and applications / E. Narevicius and N. Moiseyev -- On the geometric phase effect in Jahn-Teller systems / A. J. C. Varandas -- Recent developments and applications of the state-specific approach to excited states and their dynamics / C. A. Nicolaides -- Accurate determination of partial rates from multichannel wave function / R. Lefebvre and B. Stern -- Green function for elastic scattering from open-shell many-body targets / O. E. Alon and L. S. Cederbaum -- Understanding the rates of chemical reactions / J. N. Murrell -- Multichannel quantum-classical diffusion equations / M. V. Basilevsky and A. I. Voronin -- Field energy density in chemical reaction systems / A. Tachibana -- Quantum chemical methods applied to solids / P. Fulde -- Superconducting and spin gaps in dx2-y2-wave high Tc cuprates / L. J. Dunne and E. J. Brändas -- Quantum theory of disordered chains / J. J. Ladik -- Molecular orbital theory of the gaseous Bose-Einstein condensate: natural orbital analysis of strongly correlated ground and excited states of an atomic condensate in a double well / W. P. Reinhardt and H. Perry -- Model studies of the electrophilic substitution of methane with various electrophiles E (E = NO2+, F+, Cl3+, HBr2+, HCO+, OH+, H2O-OH+. And Li+) / P. R. Schreiner, A. A. Fokinm, P. von R. Schleyer and H. F. Schaefer III -- Application of MRD-CI for computing excited states of radical reactions important for atmospheric chemistry: the electronic spectrum of bromine nitrate BrONO2 in comparison to isovalent CIONO2 and photodissociation of BrONO2 along O-N and Br-O cleavage / M. Mühlhäuser and S. D. Peyerimhoff -- Nitrous oxide: electron attachment and possible scenario for its reaction with ns Metal Atoms / O. Tishchenko, E. S. Kryachko and M. T. Nguyen -- Heavy element quantum chemistry – the multiconfigurational approach / B. Roos, P.-Å. Malmqvist and L. Cagliardi -- Density functional theory performance in metal-containing systems / M. C. Michelini, T. Marino, N. Russo, E. Sicilia and M. Toscano -- Revival of parametrized theoretical methods for applied science studies: the example of transition-metal clusters / G. Berthier, M. Defranceschi and C. Le Bris -- Quantum chemical calculations of molecular G-tensors of biological radicals / O. Vahtras, M. Engström and H. Ågren -- Electron propagator calculations on the ionization energies of nucleic acid bases, base-water complexes and base dimers / O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz -- Effects of ionization and cationization on intermolecular proton transfer reactions in DNA base pairs / J. Bertran, M. Noguera and M. Sodupe -- The origin of spontaneous point tautometric mutations in DNA: Löwdin’s mechanism of proton tunneling in DNA base pairs / E. S. Kryachko -- Modern quantum look at the periodic table of elements / V. N. Ostrovsky -- Löwdin’s remarks on the Aufbau principle and a philosopher’s view of ab initio quantum chemistry / E. R. Scerri. 

• Per-Olov Löwdin's stature has been a symbol of the world of quantum theory during the past five decades, through his basic contributions to the development of the conceptual framework of Quantum Chemistry and introduction of the fundamental concepts; through a staggering number of regular summer schools, winter institutes, innumerable lectures at Uppsala, Gainesville and elsewhere, and Sanibel Symposia; by founding the International Journal of Quantum Chemistry and Advances in Quantum Chemistry; and through his vision of the possible and his optimism for the future, which has inspired generations of physicists, chemists, mathematicians, and biologists to devote their lives to molecular electronic theory and dynamics, solid state, and quantum biology. Fundamental World of Quantum Chemistry: Volumes I, II and III form a collection of papers dedicated to the memory of Per-Olov Löwdin. These volumes are of interest to a broad audience of quantum, theoretical, physical, biological, and computational chemists; atomic, molecular, and condensed matter physicists; biophysicists; mathematicians working in many-body theory; and historians and philosophers of natural science. 

Ämnesord

Quantum chemistry  (LCSH)

Klassifikation

QD462.5 (LCC)

541.2/8 (DDC)

Uceee (kssb/8 (machine generated))