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

We investigate the use of interpolative separable density fitting (ISDF) as ameans to reduce the memory bottleneck in auxiliary field quantum Monte Carlo(AFQMC) simulations of real materials in Gaussian basis sets. We find that ISDFcan reduce the memory scaling of AFQMC simulations from $\mathcal{O}(M^4)$ to$\mathcal{O}(M^2)$. We test these developments by computing the structuralproperties of Carbon in the diamond phase, comparing to results from existingcomputational methods and experiment.

Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting