English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Diffusion Monte Carlo (DMC) calculations typically yield highly accurateresults in solid-state and quantum-chemical calculations. However, operatorsthat do not commute with the Hamiltonian are at best sampled correctly up tosecond order in the error of the underlying trial wavefunction, once simplecorrections have been applied. This error is of the same order as that for theenergy in variational calculations. Operators that suffer from these problemsinclude potential energies and the density. This paper presents a new method,based on the Hellman-Feynman theorem, for the correct DMC sampling of alloperators diagonal in real space. Our method is easy to implement in anystandard DMC code.

Hellman-Feynman operator sampling in Diffusion Monte Carlo calculations