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Mathematical Sciences Research Institute

Home » Electronic Structure Theory

Summer Graduate School

Electronic Structure Theory July 18, 2016 - July 29, 2016
Parent Program: --
Location: Lawrence Berkeley National Laboratory
Organizers LEAD Lin Lin (University of California, Berkeley), Jianfeng Lu (Duke University), James Sethian (University of California, Berkeley)
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Description
Ab initio or first principle electronic structure theories, particularly represented by Kohn-Sham density functional theory (KS-DFT), have been developed into workhorse tools with a wide range of scientific applications in chemistry, physics, materials science, biology etc. What is needed are new techniques that greatly extend the applicability and versatility of these approaches. At the core, many of the challenges that need to be addressed are essentially mathematical. The purpose of the workshop is to provide graduate students a self-contained introduction to electronic structure theory, with particular emphasis on frontier topics in aspects of applied analysis and numerical methods. At the end of the summer school, the participants are encouraged (but not required) to give a poster presentation. The poster can be either about their own research related to the summer school, or about the projects given during the summer school. Unfortunately MSRI or LBNL cannot cover the cost for printing the poster For more information, please see http://cs.lbl.gov/electronicstructure . Suggested Prerequisites: Applicants should be familiar with differential and integral calculus, linear algebra, numerical analysis and partial differential equations (at the level of [Bra] and [Str], see below). Knowledge of quantum mechanics is not required to attend the course, but will be helpful. The lectures will also be integrated with sessions for programming. Applicants should have some experience using MATLAB, which will be used in these sessions. Each student should bring a laptop, and we strongly recommend installing MATLAB before the start of the summer school.  [Bra] B. Bradie, A Friendly Introduction to Numerical Analysis [Str] W. Strauss, Partial Differential Equations: An Introduction Topics covered Part I. Basic quantum mechanics 1. Finite state space quantum mechanics 2. Schrodinger equation  3. Hydrogen atom  4. Identical particles Part II. Ground state electronic structure theory 1. Many body Hamiltonian and Hartree-Fock theory 2. Kohn-Sham density functional theory 3. Numerical solution of density functional theory 4. Localization: Algorithms and analysis Part III. Linear response theory 1. Perturbation theory for quantum mechanics 2. Density functional perturbation theory  3. Time dependent density functional theory For eligibility and how to apply, see the Summer Graduate Workshop homepage   GROUP PICTURE
Keywords and Mathematics Subject Classification (MSC)
Primary Mathematics Subject Classification
Secondary Mathematics Subject Classification
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Jul 18, 2016
Monday
08:00 AM - 05:30 PM
  Electronic Structure Theory
Lin Lin (University of California, Berkeley)
Jul 19, 2016
Tuesday
08:00 AM - 05:30 PM
  Electronic Structure Theory
Jianfeng Lu (Duke University)
Jul 20, 2016
Wednesday
08:00 AM - 05:00 PM
  Electronic Structure Theory
Lin Lin (University of California, Berkeley)
Jul 21, 2016
Thursday
08:00 AM - 05:30 PM
  Electronic Structure Theory
Jianfeng Lu (Duke University)
Jul 22, 2016
Friday
08:00 AM - 05:30 PM
  Electronic Structure Theory
Lin Lin (University of California, Berkeley)
Jul 25, 2016
Monday
All Day
  Electronic Structure Theory
Lin Lin (University of California, Berkeley), Jianfeng Lu (Duke University)
Jul 26, 2016
Tuesday
All Day
  Electronic Structure Theory
Lin Lin (University of California, Berkeley), Jianfeng Lu (Duke University)
Jul 27, 2016
Wednesday
All Day
  Electronic Structure Theory
Lin Lin (University of California, Berkeley), Jianfeng Lu (Duke University)
Jul 28, 2016
Thursday
All Day
  Electronic Structure Theory
Lin Lin (University of California, Berkeley), Jianfeng Lu (Duke University)
Jul 29, 2016
Friday
All Day
  Electronic Structure Theory
Lin Lin (University of California, Berkeley), Jianfeng Lu (Duke University)