Simulation Science Lab: Computational Materials Science
German Research School for Simulation Sciences and RWTH Aachen University
WS 2013/14, Fr 09:45-12:00, Lecture Hall, GRS Jülich
note change in place and time!
CAMPUS link
Lectures
- Introduction
preparation:
- clone SiScLab13 to your laptop and RWTH cluster account
- read Sec. 1 and 2.1 on the
Lanczos method
- if you need a refresher on second quantization, read Sec. 1, 2, and 4 on
many-body states
Lanczos method
tight-binding approximation
many-electron states
Hubbard model
- Many-body hopping
setting up lookup tables for basis states
counting the number of set bits
operations on the many-body states: bit-operations
hopping Hamiltonian on the many-body Hilbert space
sparse matrix representation
- Many-body states
disassembling your code and checking intrinsics
sparse representation of many-body hopping
Slater determinants
representation of many-body states
- Lanczos iteration
allocating large vectors
basic linear algebra operations
compiler optimizations
Lanczos iteration
- Debugging
example codes: basic.c and test.c
- Cache
interpreting profiles: number of calls, timing/scaling
Lieb-Wu solution for the infinite Hubbard-chain
cache optimization
- Cache in Practice:
cachegrind
- Trading memory access for computation
Hubbard interaction without lookup tables
Erik Koch |