CH-353: Introduction to electronic structure methods
Graph Chatbot
Résumé
Repetition of the basic concepts of quantum mechanics and main numerical algorithms used for practical implementions. Basic principles of electronic structure methods:Hartree-Fock, many body perturbation theory, configuration interaction, coupled-cluster theory, density functional theory.
U. Röthlisberger was born in Solothurn (Switzerland). In 1988 she made her diploma in Physical Chemistry in the group of Prof. Ernst Schumacher at the University of Berne (Switzerland). Her Ph.D. thesis was done in collaboration with Dr. Wanda Andreoni at the IBM Zurich Research Laboratory in Rüschlikon. After finishing her Ph.D in 1991 she spent some time as a postdoctoral research assistant at the IBM Research Lab. From 1992-1995 she was a postdoctoral research assistant in the group of Prof. Michael L. Klein at the University of Pennsylvania in Philadelphia (USA). In 1994 she was awarded an advanced researcher fellowship (Profil 2) from the Swiss National Science Foundation. Before starting her Profile 2-fellowship she spent another year as postdoctoral research assistant in the group of Prof. Michele Parrinello at the Max-Planck-Institute for Solid State Physics in Stuttgart, Germany. In 1996 she moved as Profile 2-fellow to the ETH in Zurich, hosted by the group of Prof. Wilfred F. van Gunsteren. In 1997 she became Assistant Professor of Computer-Aided Inorganic Chemistry at the ETH Zurich.
Cette page est générée automatiquement et peut contenir des informations qui ne sont pas correctes, complètes, à jour ou pertinentes par rapport à votre recherche. Il en va de même pour toutes les autres pages de ce site. Veillez à vérifier les informations auprès des sources officielles de l'EPFL.
The Global Arctic MOOC introduces you the dynamics between global changes and changes in the Arctic. This course aims to highlight the effects of climate change in the Polar region. In turn, it will u
Learn about the principles of management of urban infrastructures in the era of Smart Cities. The introduction of Smart urban technologies into legacy infrastructures has already resulted and will con
Learn about the principles of management of urban infrastructures in the era of Smart Cities. The introduction of Smart urban technologies into legacy infrastructures has already resulted and will con
Le cours comporte deux parties. Les bases de la thermodynamique des équilibres et de la cinétique des réactions sont introduites dans l'une d'elles. Les premières notions de chimie quantique sur les é
In this course we study heat transfer (and energy conversion) from a microscopic perspective. First we focus on understanding why classical laws (i.e. Fourier Law) are what they are and what are their
Ce cours permet l'acquisition des notions essentielles relatives à la structure de la matière, aux équilibres et à la réactivité chimique en liaison avec les propriétés mécaniques, thermiques, électri
This course introduces modern computational electronic structure methods and their broad applications to organic chemistry. It also discusses physical organic concepts to illustrate the stability and
La Physique Générale I (avancée) couvre la mécanique du point et du solide indéformable. Apprendre la mécanique, c'est apprendre à mettre sous forme mathématique un phénomène physique, en modélisant l
Couvre la dérivation des équations de Hartree-Fock, les intégrales à deux électrons, la corrélation dynamique et statique, les fonctions de base continues, la contamination par spin et la méthode des grappes couplées.
Résume les approximations de gradient généralisées, les méta-GGA, les fonctions hybrides, la dynamique moléculaire des premiers principes, les simulations QM / MM et les caractéristiques importantes des calculs de chimie quantique.
