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Publikováno v:
Journal of Chemical Theory and Computation. 15:3552-3557
Single-determinant (SD) fixed-node diffusion Monte Carlo (FNDMC) gains popularity as a benchmark method scalable to large noncovalent systems, although its accuracy limits are not yet fully mapped out. We report on an interesting example of significa
Autor:
Matúš Dubecký, Matej Ditte
Publikováno v:
Physical review letters. 123(15)
Fixed-node diffusion Monte Carlo (FNDMC) method is a stochastic quantum many-body approach that has a great potential in electronic structure theory. We examine how FNDMC total energy $E(N)$ satisfies exact constraints, linearity and derivative disco