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4 papers · 1 filter
Fractional charge by fixed-node diffusion Monte Carlo
Matej Ditte, Matus Dubecky
Fixed-node diffusion Monte Carlo (FNDMC) is a stochastic quantum many-body method that has a great potential in electronic structure theory. We examine how FNDMC satisfies exact co…
Bias Cancellation in One-Determinant Fixed-Node Diffusion Monte Carlo: Insights from Fermionic Occupation Numbers
Matúš Dubecký
Accuracy of the fixed-node diffusion Monte Carlo (FN-DMC) depends on the node location of the best available trial state . The practical FN-DMC approaches available for large…
Noncovalent Interactions by QMC: Speedup by One-Particle Basis-Set Size Reduction
Matúš Dubecký
While it is empirically accepted that the fixed-node diffusion Monte-Carlo (FN-DMC) depends only weakly on the size of the one-particle basis sets used to expand its guiding functi…
Multiscale non-adiabatic dynamics with radiative decay, case study on the post-ionization fragmentation of rare-gas tetramers
Ivan Janeček, Tomáš Janča, Pavel Naar +3
In this supplementary material, we recollect, for reader's convenience, the general scheme of suggested multiscale model (Sec. 1), and basic informations about approaches used for…