Questions tagged [diffusion-monte-carlo]
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What is the purpose of a kinetically resolved activation barrier in cluster-based kinetic Monte Carlo simulations?
I read several papers regarding the use of cluster-based kinetic Monte Carlo (kMC) simulations
They mention the need to use a kinetically resolved activation barrier by averaging over the forward and ...
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What are the types of Quantum Monte Carlo?
Similar to:
What are the types of SCF?
What are the types of MCSCF?
What are the types of ab initio Molecular Dynamics?
What are the types of pseudopotentials?
What are the types of DFT?
What are the ...
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Great computer graphics for matter modelling
I am trying to write some code to automatically generate a judicious set of graphics from DFT/fn-DMC calculations so that users can sanity check their results quickly. My literature review has found ...