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.
Organizers: Lin Lin, Jianfeng Lu, James Sethian
Information at MSRI (including video of the lectures)
Daily Schedule (updated every day)
7/18 Monday
09:00-09:15 Welcoming remarks by
David Eisenbud and James Sethian
09:15-10:30 Lecture. Spin
10:45-12:00 Lecture. Schrodinger equation
14:00-15:00 Problem session. Spin.
15:30-16:30 Problem session. (MATLAB) Rabi oscillation.
7/19 Tuesday
09:15-10:30 Lecture. Two spin-1/2 particles
10:45-12:00 Lecture. Schrodinger equation in the real space
14:00-15:00 Problem session. Examples of Schrodinger equation
15:30-16:30 Problem session. (MATLAB) Harmonic oscillator
7/20 Wednesday
09:15-10:30 Lecture. Hydrogen atom
10:45-12:00 Lecture. Identical particles
14:00-15:00 Guest lecture by Lin-Wang Wang
15:30-16:30 Problem session. (MATLAB) 3D hydrogen atom
Overall Schedule
08:30-09:00 Registration (first day only)
09:00-09:15 Welcoming remarks (first day only)
09:15-10:30 Lecture 1 (CRT-3101)
10:30-10:45 Break
10:45-12:00 Lecture 2 (CRT-3101)
12:00-14:00 Lunch Break
(LBNL Cafeteria, Bldg 54)
14:00-15:00 Problem session 1 /
Talk by guest speaker (CRT-3101)
15:00-15:30 Tea Break
15:30-16:30 Problem session 2 (CRT-3101)
The easiest way for everyone to arrive is to take the LBNL shuttle (Blue line uphill, link), get off at the first stop (Bldg 65) after passing the Blackberry Canyon Gate, and then walk to Bldg CRT as below (2 min walk). DO NOT take the orange line.
For most participants staying at the dorm at the foothill:
Option 1: Take the blue line shuttle uphill from the bus stop of Leroy (a.k.a. Cory Hall).
Option 2: Just walk uphill along the cyclotron road (15 min walk from the foothill dorm to Bldg CRT)
Note:
1. Parking space is not available by default for participants.
2. You need to present the printed LBNL pass to the driver (if you take the shuttle), or to the gatekeeper at the Blackberry Gate (if you walk).
If you have not received the LBNL pass, please email Nia Eteiwi (neteiwi@lbl.gov).
LBNL
Bldg CRT (a.k.a. Bldg 59), Room 3101
Lecture Room and How to arrive
Note taking: Please send note to linlin@math.berkeley.edu within three days of the lecture (for example, for lecture notes on Monday, please send in the note by Thursday)
7/29 (Friday) Poster session in the afternoon. Please send an email to linlin@math.berkeley.edu with your NAME, and TITLE of your poster by 7/25 (Monday).
7/26 (Tuesday) 3PM-5PM Visiting Advanced Light Source (ALS)
7/21 (Thursday) BBQ at MSRI and visiting MSRI. Free afternoon afterwards.
Held July 18 - July 29, 2016 at Lawrence Berkeley National Laboratory in Berkeley, California
New:
Solutions to programming projects 1 and 2 are online, provided by Jason Kaye and Felix Henneke.
Slides from guest speaker talks are online.
MATLAB codes from the TA session are online, provided by Anil Damle and Kyle Thicke.
7/26 (Tue) The TA session starts from 13:30
7/21 Thursday
09:15-10:30 Lecture. Many-body Hamiltonian
10:45-12:00 Lecture. Hartree-Fock equation
12:00-15:00 BBQ, MSRI Visit, Group photo
7/22 Friday
09:15-10:30 Lecture. Kohn-Sham density functional theory
10:45-12:00 Lecture. Self-consistent field iteration
14:00-15:00 Guest lecture by Chao Yang
15:30-16:30 Problem session. Contour integral formulation
7/25 Monday
09:15-10:30 Lecture. Density matrix representation.
10:45-12:00 Lecture. Green's function
14:00-15:00 Guest lecture by Bert de Jong
15:30-16:30 Problem session. (MATLAB) Hellium
7/26 Tuesday
09:15-10:30 Lecture. Density matrix algorithm
10:45-12:00 Lecture. Crystal. K-point sampling.
13:30-14:30 Problem session. (MATLAB) Solids
15:00-17:00 Visit at Advanced Light Source
7/27 Wednesday
09:15-10:30 Lecture. Localization
10:45-12:00 Lecture. Time independent perturbation
14:00-15:00 Guest lecture by Felipe da Jornada
15:30-16:30 Project
7/28 Thursday
09:15-10:30 Lecture. Density functional perturbation theory
10:45-12:00 Lecture. Time dependent density functional theory
14:00-15:00 Talks by Anil Damle and Kyle Thicke
15:30-16:30 Project
7/29 Friday
09:15-10:30 Lecture. Time dependent response
10:45-12:00 Lecture. RPA correlation energy
14:00-15:00 Poster session
15:00 Summer school adjourn
Bldg 65: Main bus stop (Blue line)
Bldg 59: Lecture
Bldg 54: Cafeteria (Bay view cafe)