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

In the previous paper of this series [JCTC 2020, 16, 3757], we presented atheoretical and algorithmic framework based on a localized representation ofthe occupied space that exploits the inherent sparsity in the real-spaceevaluation of the EXX interaction in finite-gap systems. This was accompaniedby a detailed description of exx, a massively parallel hybrid MPI/OpenMPimplementation of this approach in Quantum ESPRESSO that enables linear-scalinghybrid DFT based AIMD in the NVE/NVT ensembles of condensed-phase systemscontaining 500--1000 atoms (in fixed orthorhombic cells) with a wall time costcomparable to semi-local DFT. In this work, we extend exx to enable hybrid DFTbased AIMD of large-scale condensed-phase systems with general and fluctuatingcells in the NpH/NpT ensembles. Our theoretical extension includes ananalytical derivation of the EXX contribution to the stress tensor for systemsin general cells with a computational complexity that scales linearly withsystem size. The corresponding algorithmic extensions to exx include optimizedroutines that: (i) handle static/fluctuating cells with non-orthogonal latticesymmetries, (ii) solve Poisson's equation in general cells via an automatedselection of the auxiliary grid directions in the Natan-Kronik representationof the discrete Laplacian operator, and (iii) evaluate the EXX contribution tothe stress tensor. We also critically assess the computational performance ofthe extended exx module across several different HPC architectures via casestudies on ice Ih, II, and III as well as ambient liquid water. We find thatthe extended exx can evaluate the EXX contribution to the stress tensor withnegligible cost (< 1%) and remains highly scalable, thereby bringing us anotherstep closer to routinely performing hybrid DFT based AIMD for large-scalecondensed-phase systems across a wide range of thermodynamic conditions.

journal of chemical theory and computation

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory  Based $Ab$ $Initio$ Molecular Dynamics II: Extensions to the  Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles