Mathematical Models and Methods for Ab Initio Quantum Chemistry

Mathematical Models and Methods for Ab Initio Quantum Chemistry
Author: M. Defranceschi
Publisher: Springer Science & Business Media
Total Pages: 247
Release: 2012-12-06
Genre: Science
ISBN: 3642572375

On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.

Ab Initio Methods in Quantum Chemistry, Volume 69, Part 2

Ab Initio Methods in Quantum Chemistry, Volume 69, Part 2
Author: K. P. Lawley
Publisher: John Wiley & Sons
Total Pages: 600
Release: 2009-09-08
Genre: Science
ISBN: 047014338X

The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.

Ab Initio Methods in Quantum Chemistry, Volume 67, Part 1

Ab Initio Methods in Quantum Chemistry, Volume 67, Part 1
Author: K. P. Lawley
Publisher: John Wiley & Sons
Total Pages: 568
Release: 2009-09-08
Genre: Science
ISBN: 0470143371

The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.

Advances in Chemical Physics, Volume 67

Advances in Chemical Physics, Volume 67
Author: K. P. Lawley
Publisher: Wiley-Interscience
Total Pages: 0
Release: 1987-05-20
Genre: Science
ISBN: 9780471909019

The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.

Advances in Chemical Physics, Volume 67

Advances in Chemical Physics, Volume 67
Author: K. P. Lawley
Publisher: Wiley-Interscience
Total Pages: 566
Release: 1987-03-25
Genre: Science
ISBN: 9780471909002

The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.

Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
Author: S. Langhoff
Publisher: Springer
Total Pages: 449
Release: 2012-10-12
Genre: Science
ISBN: 9789401040877

The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics.