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Diffusion Monte Carlo

Diffusion Monte Carlo. Charusita Chakravarty Department of Chemistry Indian Institute of Technology Delhi. Imaginary-time Schrodinger Equation. Problems with the naive DMC algorithm: Unbounded potentials Efficiency/ Statistical error. Fermion Nodes. Carbon Clusters.

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Diffusion Monte Carlo

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  1. Diffusion Monte Carlo Charusita Chakravarty Department of Chemistry Indian Institute of Technology Delhi

  2. Imaginary-time Schrodinger Equation

  3. Problems with the naive DMC algorithm: Unbounded potentials Efficiency/ Statistical error

  4. Fermion Nodes

  5. Carbon Clusters

  6. Electronic structure and ground states of transition metals encapsulated in a Si12 hexagonal prism cagePHYSICAL REVIEW B 68, 155404 (2003)

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