State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More: Volume 79

ISBN-13: 9780128161746 / Angielski / Twarda / 2019 / 360 str.

Philip E. Hoggan; Lorenzo Ugo Ancarani

Spis treści

1. Computing accurate molecular properties in real space using multiresolution analysis

Florian A. Bischoff

2. Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals: The Jacobi ladder

Cecilia Coletti, Vincenzo Aquilanti and Federico Palazzetti

3. Two-dimensional Sturmian basis set for bound state calculations

Juan Martin Randazzo and Lorenzo Ugo Ancarani

4. Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation

Daniel Gebremedhin, Charles Weatherford and Brian Wilson

5. Self-consistent electron-nucleus cusp correction for molecular orbitals

Pierre-Francois Loos, Anthony Scemama and Michel Caffarel

6. Configuration interaction study of the ³P ground and low-lying states of the boron anion: The boron electron affinity

María Belén Ruiz

7. Advances in approximate natural orbital functional theory

Ion Mitxelena, Mario Piris and Jesus M. Ugalde

8. Collision processes in atoms and molecules using effective potentials

Alejandra M.P. Mendez, Dario M. Mitnik and Jorge E. Miraglia

9. Unified construction of Fermi, Pauli, and exchange-correlation potentials

Viktor N. Staroverov and Egor Ospadov

10. Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method

Artur Lison, Monika Musial and Stanislaw A. Kucharski

11. An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets

Johanna P. Carbone, Lan Cheng, Rolf H. Myhre, Devin Matthews, Henrik Koch and Sonia Coriani

12. Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach

Luis Enrique Aguilar Suarez, R. K. Kathir, Enrico Siagri, Remco W. A. Havenith and Shirin Faraji

13. Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions

Gabriel Breuil, Kaltrina Shehu, Elise Lognon, Sylvain Pitie, Benjamin Lasorne

and Thibaud Etienne

14. Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation

Rajesh O. Sharma and Philip E. Hoggan

15. Stability after confinement of the H atom

Milagros F. Morcillo, Enrique F. Borja, Jose M. Alcaraz-Pelegrina and

Antonio Sarsa

O autorze

Born in Aberystwyth, Wales and educated at Trinity College Cambridge, Philip Hoggan has always been French and British. After a mathematical chemistry background, he has studied a number of theoretical systems, with a DSc by research obtained in 1991 at Nancy, France on the way physical interaction between molecules and solid surfaces is a precursor to catalysis. This was treated entirely on the basis of Quantum Mechanics and applied, first to cis-trans butadiene isomerization on alumina and then a number of 'organic' reactions.
The first lectureship was at Caen, Normandy from 1992. This period led to some fundamental research of ab initio Slater electronic structure calculations for more than 3 atoms. The first related code STOP was published in February 1996 after much work by a postdoctoral fellow A. Bouferguène, now Professor at U Alberta. After continuing to study catalytic systems at Caen, from a theoretical viewpoint, Philip Hoggan was appointed to the Chair of Theoretical Chemistry in Clermont from May 1998. This is still essentially his teaching position, although research interests have switched to solid-state (surface) physics joining the Pascal Institute for physics in Clermont from 2005. This followed a visiting professor stay of 18 months at Tallahassee, Florida in Theoretical Physics.
Research emphasis has shifted from the STOP era (where the problem was solved by Coulomb Resolution in 2008) to Quantum Monte Carlo (QMC). The CNRS paid leave for a couple of years for Philip Hoggan to learn about this technique from Cyrus Umrigar, Julien Toulouse, Michel Caffarel and others. Of course, it eventually led to a project to calculate catalytic reactions on metal surfaces that was initiated by G-J Kroes (Leiden, NL) and his ERC in 2014. K Doblhoff-Dier arrived in Clermont for a ground-breaking research fellowship and each of us continues to produce very accurate work e.g. on hydrogen (production and dissociation on metals), as a clean fuel for renewable energy.
Now, in 2023 we enter the 400th anniversary of Blaise Pascal's birth. He invented calculators, some of which are in the Clermont museum. It is wonderful to work in the institute that bears his name conducting QMC on catalytic hydrogen synthesis on super-calculators: the tools that trace their roots to his 'Pascaline'.
Philip Hoggan is married and has twin daughters. Lorenzo Ugo Ancarani is at Université de Lorraine, Metz, France