Noncovalent Interactions by the Quantum Monte Carlo Method: Strong Influence of Isotropic Jastrow Cutoff Radii
| Autor: | Roman Fanta, Matúš Dubecký |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Physics
chemistry.chemical_classification Quantum monte carlo method 010304 chemical physics Isotropy Interaction energy 01 natural sciences Computer Science Applications chemistry 0103 physical sciences Cutoff Non-covalent interactions Diffusion Monte Carlo Statistical physics Physical and Theoretical Chemistry Energy (signal processing) |
| Zdroj: | Journal of Chemical Theory and Computation. 17:4242-4249 |
| ISSN: | 1549-9626 1549-9618 |
| Popis: | We present a paradigmatic example of a strong effect of Jastrow cutoff radii setup on the accuracy of noncovalent interaction energy differences within one-determinant Slater-Jastrow fixed-node diffusion Monte Carlo (1FNDMC) simulations using isotropic Jastrow terms and effective-core potentials. Analysis of total energies, absolute and relative errors, and local energy variance of energy differences vs the reference results suggests a simple procedure to marginalize the related biases. The presented data showcase improvements in dispersion-bounded systems within such a 1FNDMC method. |
| Databáze: | OpenAIRE |
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