Accuracy of Noncovalent Interactions Involving d-Elements by the 1-Determinant Fixed-Node Diffusion Monte Carlo Method with Effective Core Potentials.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00872
Abstract: A critical assessment of effective core potential (ECP)-based single-determinant (SD) fixed-node diffusion quantum Monte Carlo (FNDMC) accuracy in prototypical noncovalent closed-shell systems involving d-elements is presented. Careful analysis of biases and elimination of possible bias… read more here.
Keywords: monte carlo; fixed node; node diffusion; fndmc ... See more keywords
Quantum Computing Approach to Fixed-Node Monte Carlo Using Classical Shadows
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.4c01468
Abstract: Quantum Monte Carlo (QMC) methods are powerful approaches for solving electronic structure problems. Although they often provide high-accuracy solutions, the precision of most QMC methods is ultimately limited by the trial wave function that must… read more here.
Keywords: monte; monte carlo; classical shadows; fixed node ... See more keywords