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 Tools annual

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 monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

The study of alloys using computational methods has been a difficult task dueto the usually unknown stoichiometry and local atomic ordering of the differentstructures experimentally. In order to combat this, first-principles methodshave been coupled with statistical methods such as the Cluster Expansionformalism in order to construct the energy hull diagram, which helps todetermine if an alloyed structure can exist in nature. Traditionally, densityfunctional theory (DFT) has been used in such workflows. In this work wepropose to use chemically accurate many-body variational Monte Carlo (VMC) anddiffusion Monte Carlo (DMC) methods to construct the energy hull diagram of analloy system, due to the fact that such methods have a weaker dependence on thestarting wavefunction and density functional, scale similarly to DFT with thenumber of electrons, and have had demonstrated success for a variety ofmaterials. To carry out these simulations in a high-throughput manner, wepropose a method called Jastrow sharing, which involves recycling the optimizedJastrow parameters between alloys with different stoichiometries. We show thatthis eliminates the need for extra VMC Jastrow optimization calculations andresults in a significant computational cost savings (on average 1/4 savings oftotal computational time). Since it is a novel post-transition metalchalcogenide alloy series that has been synthesized in its few-layer form, weused monolayer $GaS_xSe_{1-x}$ as a case study for our workflow. By extensivelytesting our Jastrow sharing procedure for monolayer $GaS_xSe_{1-x}$ andquantifying the cost savings, we demonstrate how a pathway towards chemicallyaccurate high-throughput simulations of alloys can be achieved using many-bodyVMC and DMC methods.

A pathway towards high throughput Quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) $GaS_xSe_{1-x}$