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Joint DEMOCRITOS-ICTP School on Continuum Quantum Monte Carlo Methods | (smr 1595)
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  • Monday, 12 January 2004
    • 08:30 - 09:30 REGISTRATION
      Location: Adriatico Guest House (Lower Level 1)
      • 08:30 REGISTRATION 1h0'
    • 09:30 - 10:00 OPENING
      • 09:30 OPENING 30'
    • 10:00 - 11:00 INTRODUCTION TO MONTE CARLO 
      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.
      • 10:00 INTRODUCTION TO MONTE CARLO 1h0'
        Speaker: D.M. CEPERLEY (Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA)
        Material: lecture notes
    • 11:00 - 11:30 Break
      • 11:00 Break 30'
    • 11:30 - 12:30 INTRODUCTION TO MONTE CARLO - continued
      • 11:30 INTRODUCTION TO MONTE CARLO - continued 1h0'
        Speaker: D.M. CEPERLEY (Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA)
    • 12:30 - 15:00 Lunch break
      • 12:30 Lunch break 2h30'
    • 15:00 - 18:00 COMPUTER LABORATORY SESSION 
      Sampling normal distribution, calculating errors.
VMC for harmonic oscillator and Hydrogen atom.
DataSpork for error analysis.
      Location: Adriatico Guest House Informatics Lab.
      • 15:00 COMPUTER LABORATORY SESSION 3h0'
        Speaker: S. MORONI (Univ.di Roma "La Sapienza", Dipt. Fisica, Roma, Italy)
        Material: lecture notes
  • Tuesday, 13 January 2004
    • 09:00 - 11:00 VARIATIONAL MONTE CARLO FOR MOLECULAR SYSTEMS 
      Review of trial functions from quantum chemistry.
Correlated wave functions, calculation of local energy.
Correlated sampling, optimization of parameters.
      • 09:00 VARIATIONAL MONTE CARLO FOR MOLECULAR SYSTEMS 2h0'
        Speaker: C. FILIPPI (Instituut-Lorentz for Theoretical Physics, Univ. Leiden, Leiden, Netherlands)
        Material: lecture notes
    • 11:00 - 11:30 Break
      • 11:00 Break 30'
    • 11:30 - 12:30 VARIATIONAL MONTE CARLO FOR MOLECULAR SYSTEMS - continued
      • 11:30 VARIATIONAL MONTE CARLO FOR MOLECULAR SYSTEMS - continued 1h0'
        Speaker: C. FILIPPI (Instituut-Lorentz for Theoretical Physics, Univ. Leiden, Leiden, Netherlands)
    • 12:30 - 15:00 Lunch break
      • 12:30 Lunch break 2h30'
    • 15:00 - 18:00 COMPUTER LABORATORY SESSION 
      Optimization of wave function (Beryllium atom, Lithium dimer).
VMC with different transition probabilities.
Correlated sampling (recentered wave function for Li2).
      Location: Adriatico Guest House Informatics Lab.
      • 15:00 COMPUTER LABORATORY SESSION 3h0'
        Speaker: F. SCHAUTZ / C. FILIPPI (Instituut-Lorentz for Theoretical Physics, Univ. Leiden, Leiden, Netherlands)
        Material: lecture notes
  • Wednesday, 14 January 2004
    • 09:00 - 11:00 DIFFUSION MONTE CARLO 
      Importance sampling, mixed estimators, forward walking.
Fermions: exact method and sign problem, fixed node.
      • 09:00 DIFFUSION MONTE CARLO 2h0'
        Speaker: D.M. CEPERLEY (Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA)
        Material: lecture notes
    • 11:00 - 11:30 Break
      • 11:00 Break 30'
    • 11:30 - 12:30 DIFFUSION MONTE CARLO - continued
      • 11:30 DIFFUSION MONTE CARLO - continued 1h0'
        Speaker: D.M. CEPERLEY (Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA)
    • 12:30 - 15:00 Lunch break
      • 12:30 Lunch break 2h30'
    • 15:00 - 18:00 COMPUTER LABORATORY SESSION 
      Lab on fixed node Diffusion Monte Carlo.
Use DMC with the wave function obtained for Be and Li2 the previous day.
      Location: Adriatico Guest House Informatics Lab.
      • 15:00 COMPUTER LABORATORY SESSION 3h0'
        Speaker: S. MORONI / F. SCHAUTZ (Univ.di Roma "La Sapienza", Dipt. Fisica, Roma, Italy / Instituut-Lorentz for Theoretical Physics,)
        Material: lecture notes
  • Thursday, 15 January 2004
    • 09:00 - 11:00 PERIODIC SYSTEMS AND ELECTRON GAS 
      Analytic correlation factors.  Backflow, 3-body functions, pairing.  Coulomb interactions in periodic systems, finite size effects.  Fixed-phase, twist average, Wigner Crystal.
      • 09:00 PERIODIC SYSTEMS AND ELECTRON GAS 2h0'
        Speaker: D.M. CEPERLEY (Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA)
        Material: lecture notes
    • 11:00 - 11:30 Break
      • 11:00 Break 30'
    • 11:30 - 12:30 TUTORIAL ON PSEUDOPOTENTIALS
      • 11:30 TUTORIAL ON PSEUDOPOTENTIALS 1h0'
        Speaker: S. DE GIRONCOLI (S.I.S.S.A., Trieste, Italy)
        Material: lecture notes
    • 12:30 - 15:00 Lunch break
      • 12:30 Lunch break 2h30'
    • 15:00 - 18:00 COMPUTER LABORATORY SESSION 
      Lab. on electron gas.
Wave function for periodic systems.
Fitpn code.
TAS code.
      • 15:00 COMPUTER LABORATORY SESSION 3h0'
        Speaker: M. HOLZMANN / S. MORONI (Univ.de Paris VI, France / Univ.di Roma, Italy)
        Material: lecture notes
  • Friday, 16 January 2004
    • 09:00 - 11:00 SOLID STATE APPLICATIONS 
      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.
      • 09:00 SOLID STATE APPLICATIONS 2h0'
        Speaker: M.D. TOWLER (TCM Group - Cavendish Laboratory, Cambridge Univ., U.K.)
        Material: lecture notes
    • 11:00 - 11:30 Break
      • 11:00 Break 30'
    • 11:30 - 12:30 SOLID STATE APPLICATIONS - continued
      • 11:30 SOLID STATE APPLICATIONS - continued 1h0'
        Speaker: M.D. TOWLER (TCM Group - Cavendish Laboratory, Cambridge Univ., U.K)
    • 12:30 - 15:00 Lunch break
      • 12:30 Lunch break 2h30'
    • 15:00 - 18:00 COMPUTER LABORATORY SESSION 
      "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.
      Location: Adriatico Guest House Informatics Lab.
      • 15:00 COMPUTER LABORATORY SESSION 3h0'
        Speaker: N.D. DRUMMOND / M.D. TOWLER (TCM Group - Cavendish Laboratory, Cambridge Univ., U.K)
        Material: lecture notes
  • Monday, 19 January 2004
    • 09:00 - 11:00 AUXILIARY FIELD QUANTUM MONTE CARLO 
      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.
      • 09:00 AUXILIARY FIELD QUANTUM MONTE CARLO 2h0'
        Speaker: S. ZHANG (Coll. of William & Mary in Virginia, Dept. of Physics, Williamsburg, USA)
        Material: misc
    • 11:00 - 11:30 Break
      • 11:00 Break 30'
    • 11:30 - 12:30 AUXILIARY FIELD QUANTUM MONTE CARLO - continued
      • 11:30 AUXILIARY FIELD QUANTUM MONTE CARLO - continued 1h0'
        Speaker: S. ZHANG (Coll. of William & Mary in Virginia, Dept. of Physics, Williamsburg, USA)
    • 12:30 - 15:00 Lunch break
      • 12:30 Lunch break 2h30'
    • 15:00 - 18:00 COMPUTER LABORATORY SESSION 
      Illustrative examples for AFQMC.
Hubbard-like model calculations, comparison with exact diagonalization.
Toy model continuum electronic calculations.
      • 15:00 COMPUTER LABORATORY SESSION 3h0'
        Speaker: S. ZHANG, M. SUEWATTANA and W.A. AL-SAIDI (Coll. of William & Mary in Virginia, Dept. of Physics, Williamsburg, USA)
        Material: lecture notes
  • Tuesday, 20 January 2004
    • 09:00 - 11:00 PATH INTEGRAL MONTE CARLO 
      Introduction to PIMC
Properties of density matrices.
Action (primitive approximation, pair density matrix cumulant, Fourier path integrals).
Simple properties and description of path integrals.
      • 09:00 PATH INTEGRAL MONTE CARLO 2h0'
        Speaker: D.M. CEPERLEY (Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA)
        Material: lecture notes
    • 11:00 - 11:30 Break
      • 11:00 Break 30'
    • 11:30 - 12:30 PATH INTEGRAL MONTE CARLO - continued
      • 11:30 PATH INTEGRAL MONTE CARLO - continued 1h0'
        Speaker: D.M. CEPERLEY (Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA)
    • 12:30 - 15:00 Lunch break
      • 12:30 Lunch break 2h30'
    • 15:00 - 18:00 COMPUTER LABORATORY SESSION 
      Elementary PIMC Lab.
Harmonic Oscillator, Squarer.
      • 15:00 COMPUTER LABORATORY SESSION 3h0'
        Speaker: M. HOLZMANN / C. PIERLEONI (Univ.de Paris VI, France / Univ.di L'Aquila, Italy)
        Material: lecture notes
  • Wednesday, 21 January 2004
    • 09:00 - 11:00 PATH INTEGRAL MONTE CARLO - continued 
      Sampling Levy construction, multilevel, heat bath.
Bose statistics, sampling permutations.
Superfluidity momentum distribution computed in path integrals.
Liquid 4He/BEC.
      • 09:00 PATH INTEGRAL MONTE CARLO - continued 2h0'
        Speaker: D.M. CEPERLEY (Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA)
        Material: lecture notes
    • 11:00 - 11:30 Break
      • 11:00 Break 30'
    • 11:30 - 12:30 PATH INTEGRAL MONTE CARLO - continued
      • 11:30 PATH INTEGRAL MONTE CARLO - continued 1h0'
        Speaker: D.M. CEPERLEY (Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA)
    • 12:30 - 15:00 Lunch break
      • 12:30 Lunch break 2h30'
    • 15:00 - 15:15 COMPUTER LABORATORY SESSION 
      Feynman-kacs code for the action.
UPI code, liquid helium.
      • 15:00 COMPUTER LABORATORY SESSION 15'
        Speaker: M. HOLZMANN / C. PIERLEONI (Univ.de Paris VI, France / Univ.di L'Aquila, Italy)
        Material: lecture notes
  • Thursday, 22 January 2004
    • 09:00 - 11:00 REPTATION MONTE CARLO 
      Path integrals for ground state properties.
Sampling methods.
Relation to DMC.
      • 09:00 REPTATION MONTE CARLO 2h0'
        Speaker: S. MORONI (Univ.di Roma "La Sapienza", Dipt. Fisica, Roma, Italy)
        Material: lecture notes
    • 11:00 - 11:30 Break
      • 11:00 Break 30'
    • 11:30 - 12:30 RESPONSE FUNCTIONS, EXCITED STATES, MAXIMUM ENTROPY METHOD
      • 11:30 RESPONSE FUNCTIONS, EXCITED STATES, MAXIMUM ENTROPY METHOD 1h0'
        Speaker: D.M. CEPERLEY (Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA)
        Material: lecture notes
    • 12:30 - 15:00 Lunch break
      • 12:30 Lunch break 2h30'
    • 15:00 - 18:00 COMPUTER LABORATORY SESSION 
      Reptation code for doped helium clusters.
      • 15:00 COMPUTER LABORATORY SESSION 3h0'
        Speaker: S. MORONI (Univ.di Roma "La Sapienza", Dipt. Fisica, Roma, Italy)
        Material: lecture notes
  • Friday, 23 January 2004
    • 09:00 - 11:00 RESTRICTED FERMION PATH INTEGRALS
      • 09:00 RESTRICTED FERMION PATH INTEGRALS 2h0'
        Speaker: D.M. CEPERLEY (Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA)
        Material: lecture notes
    • 11:00 - 11:30 Break
      • 11:00 Break 30'
    • 11:30 - 12:30 EXCHANGE IN QUANTUM CRYSTALS
      • 11:30 EXCHANGE IN QUANTUM CRYSTALS 1h0'
        Speaker: D.M. CEPERLEY (Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA)
        Material: lecture notes
    • 12:30 - 12:45 CLOSING REMARKS
      • 12:30 CLOSING REMARKS 15'
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