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Efficient Diffusion Monte Carlo for Electronic Structure Problems

Explore the application of the Diffusion Monte Carlo method to solve electronic structure problems with unbounded potentials, addressing statistical errors and Fermion nodes efficiently. Investigate the electronic structure and ground states of transition metals within a Si12 hexagonal prism cage using the imaginary-time Schrödinger equation.

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Efficient Diffusion Monte Carlo for Electronic Structure Problems

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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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