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Category: List of Bases 2004 2004 ICTP activities in Trieste ICTP activities in Trieste
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lecture

Cosponsor(s):

INFM DEMOCRITOS

Start Time:

12 January 2004 at 09:00

Ends On:

23 January 2004

Location:

Trieste - Italy

Venue:

AGH (KLH)

Organizer(s):

S. Baroni, D.M. Ceperley, S. Moroni

Material:

12 January 2004
08:30
09:30
REGISTRATION
01h00'
09:30
10:00
OPENING
30'
10:00
11:00
INTRODUCTION TO MONTE CARLO
01h00'
D.M. CEPERLEY
Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
Random numbers, how to sample normale distribution, optimization of sampling distribution.
Bias, statistical errors.
Random walks, Metropolis algorithm.
Variational theorem, Variational Monte Carlo for one particle.
11:00
11:30
Break
30'
11:30
12:30
INTRODUCTION TO MONTE CARLO - continued
01h00'
D.M. CEPERLEY
Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
12:30
15:00
Lunch break
02h30'
15:00
18:00
COMPUTER LABORATORY SESSION
03h00'
S. MORONI
Univ.di Roma "La Sapienza", Dipt. Fisica, Roma, Italy
Sampling normal distribution, calculating errors.
VMC for harmonic oscillator and Hydrogen atom.
DataSpork for error analysis.
13 January 2004
09:00
11:00
VARIATIONAL MONTE CARLO FOR MOLECULAR SYSTEMS
02h00'
C. FILIPPI
Instituut-Lorentz for Theoretical Physics, Univ. Leiden, Leiden, Netherlands
Review of trial functions from quantum chemistry.
Correlated wave functions, calculation of local energy.
Correlated sampling, optimization of parameters.
11:00
11:30
Break
30'
11:30
12:30
VARIATIONAL MONTE CARLO FOR MOLECULAR SYSTEMS - continued
01h00'
C. FILIPPI
Instituut-Lorentz for Theoretical Physics, Univ. Leiden, Leiden, Netherlands
12:30
15:00
Lunch break
02h30'
15:00
18:00
COMPUTER LABORATORY SESSION
03h00'
F. SCHAUTZ / C. FILIPPI
Instituut-Lorentz for Theoretical Physics, Univ. Leiden, Leiden, Netherlands
Optimization of wave function (Beryllium atom, Lithium dimer).
VMC with different transition probabilities.
Correlated sampling (recentered wave function for Li2).
14 January 2004
09:00
11:00
DIFFUSION MONTE CARLO
02h00'
D.M. CEPERLEY
Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
Importance sampling, mixed estimators, forward walking.
Fermions: exact method and sign problem, fixed node.
11:00
11:30
Break
30'
11:30
12:30
DIFFUSION MONTE CARLO - continued
01h00'
D.M. CEPERLEY
Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
12:30
15:00
Lunch break
02h30'
15:00
18:00
COMPUTER LABORATORY SESSION
03h00'
S. MORONI / F. SCHAUTZ
Univ.di Roma "La Sapienza", Dipt. Fisica, Roma, Italy / Instituut-Lorentz for Theoretical Physics,
Lab on fixed node Diffusion Monte Carlo.
Use DMC with the wave function obtained for Be and Li2 the previous day.
15 January 2004
09:00
11:00
PERIODIC SYSTEMS AND ELECTRON GAS
02h00'
D.M. CEPERLEY
Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
Analytic correlation factors. Backflow, 3-body functions, pairing. Coulomb interactions in periodic systems, finite size effects. Fixed-phase, twist average, Wigner Crystal.
11:00
11:30
Break
30'
11:30
12:30
TUTORIAL ON PSEUDOPOTENTIALS
01h00'
S. DE GIRONCOLI
S.I.S.S.A., Trieste, Italy
12:30
15:00
Lunch break
02h30'
15:00
18:00
COMPUTER LABORATORY SESSION
03h00'
M. HOLZMANN / S. MORONI
Univ.de Paris VI, France / Univ.di Roma, Italy
Lab. on electron gas.
Wave function for periodic systems.
Fitpn code.
TAS code.
16 January 2004
09:00
11:00
SOLID STATE APPLICATIONS
02h00'
M.D. TOWLER
TCM Group - Cavendish Laboratory, Cambridge Univ., U.K.
Trial wave functions. Interface with other codes.
Many-body Bloch theorem, basis sets (Gaussians/PW/splines/blips). Spin and related issues. Cusp conditions. Scaling with system size and "linear-scaling" QMC. Strategies for calculating excited states. Jastrow factor and optimization strategies.
11:00
11:30
Break
30'
11:30
12:30
SOLID STATE APPLICATIONS - continued
01h00'
M.D. TOWLER
TCM Group - Cavendish Laboratory, Cambridge Univ., U.K
12:30
15:00
Lunch break
02h30'
15:00
18:00
COMPUTER LABORATORY SESSION
03h00'
N.D. DRUMMOND / M.D. TOWLER
TCM Group - Cavendish Laboratory, Cambridge Univ., U.K
"Live" demonstrations of CASINO running small molecules, homogeneous electron gas, solid state calculations.
Discussion of CASINO and its functionality; how it works; how to use it.
19 January 2004
09:00
11:00
AUXILIARY FIELD QUANTUM MONTE CARLO
02h00'
S. ZHANG
Coll. of William & Mary in Virginia, Dept. of Physics, Williamsburg, USA
Introduction to auxiliary-field many-body methods.
Auxiliary-field QMC formulated as branching random walks.
Sign/pase problems, constrained path approximation.
AFQMC for electronic Hamiltonians.
11:00
11:30
Break
30'
11:30
12:30
AUXILIARY FIELD QUANTUM MONTE CARLO - continued
01h00'
S. ZHANG
Coll. of William & Mary in Virginia, Dept. of Physics, Williamsburg, USA
12:30
15:00
Lunch break
02h30'
15:00
18:00
COMPUTER LABORATORY SESSION
03h00'
S. ZHANG, M. SUEWATTANA and W.A. AL-SAIDI
Coll. of William & Mary in Virginia, Dept. of Physics, Williamsburg, USA
Illustrative examples for AFQMC.
Hubbard-like model calculations, comparison with exact diagonalization.
Toy model continuum electronic calculations.
20 January 2004
09:00
11:00
PATH INTEGRAL MONTE CARLO
02h00'
D.M. CEPERLEY
Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
Introduction to PIMC
Properties of density matrices.
Action (primitive approximation, pair density matrix cumulant, Fourier path integrals).
Simple properties and description of path integrals.
11:00
11:30
Break
30'
11:30
12:30
PATH INTEGRAL MONTE CARLO - continued
01h00'
D.M. CEPERLEY
Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
12:30
15:00
Lunch break
02h30'
15:00
18:00
COMPUTER LABORATORY SESSION
03h00'
M. HOLZMANN / C. PIERLEONI
Univ.de Paris VI, France / Univ.di L'Aquila, Italy
Elementary PIMC Lab.
Harmonic Oscillator, Squarer.
21 January 2004
09:00
11:00
PATH INTEGRAL MONTE CARLO - continued
02h00'
D.M. CEPERLEY
Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
Sampling Levy construction, multilevel, heat bath.
Bose statistics, sampling permutations.
Superfluidity momentum distribution computed in path integrals.
Liquid 4He/BEC.
11:00
11:30
Break
30'
11:30
12:30
PATH INTEGRAL MONTE CARLO - continued
01h00'
D.M. CEPERLEY
Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
12:30
15:00
Lunch break
02h30'
15:00
15:15
COMPUTER LABORATORY SESSION
15'
M. HOLZMANN / C. PIERLEONI
Univ.de Paris VI, France / Univ.di L'Aquila, Italy
Feynman-kacs code for the action.
UPI code, liquid helium.
22 January 2004
09:00
11:00
REPTATION MONTE CARLO
02h00'
S. MORONI
Univ.di Roma "La Sapienza", Dipt. Fisica, Roma, Italy
Path integrals for ground state properties.
Sampling methods.
Relation to DMC.
11:00
11:30
Break
30'
11:30
12:30
RESPONSE FUNCTIONS, EXCITED STATES, MAXIMUM ENTROPY METHOD
01h00'
D.M. CEPERLEY
Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
12:30
15:00
Lunch break
02h30'
15:00
18:00
COMPUTER LABORATORY SESSION
03h00'
S. MORONI
Univ.di Roma "La Sapienza", Dipt. Fisica, Roma, Italy
Reptation code for doped helium clusters.
23 January 2004
09:00
11:00
RESTRICTED FERMION PATH INTEGRALS
02h00'
D.M. CEPERLEY
Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
11:00
11:30
Break
30'
11:30
12:30
EXCHANGE IN QUANTUM CRYSTALS
01h00'
D.M. CEPERLEY
Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
12:30
12:45
CLOSING REMARKS
15'
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