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.
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Break
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INTRODUCTION TO MONTE CARLO - continued
01h00'
D.M. CEPERLEY Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA
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
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VARIATIONAL MONTE CARLO FOR MOLECULAR SYSTEMS - continued
01h00'
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).
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.
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Break
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11:30
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SOLID STATE APPLICATIONS - continued
01h00'
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.
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.
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Break
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11:30
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PATH INTEGRAL MONTE CARLO - continued
01h00'
D.M. CEPERLEY Beckman Institute for Advanced Studies & Technology, Univ. of Illinois, Urbana, USA