DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

AM Teale, T Helgaker, A Savin, C Adamo… - Physical chemistry …, 2022 - pubs.rsc.org
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

A critical review of machine learning of energy materials

C Chen, Y Zuo, W Ye, X Li, Z Deng… - Advanced Energy …, 2020 - Wiley Online Library
Abstract Machine learning (ML) is rapidly revolutionizing many fields and is starting to
change landscapes for physics and chemistry. With its ability to solve complex tasks …

[HTML][HTML] WIEN2k: An APW+ lo program for calculating the properties of solids

P Blaha, K Schwarz, F Tran, R Laskowski… - The Journal of …, 2020 - pubs.aip.org
The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

Electronic-structure methods for materials design

N Marzari, A Ferretti, C Wolverton - Nature materials, 2021 - nature.com
The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

Materials for solar fuels and chemicals

JH Montoya, LC Seitz, P Chakthranont, A Vojvodic… - Nature materials, 2017 - nature.com
The conversion of sunlight into fuels and chemicals is an attractive prospect for the storage
of renewable energy, and photoelectrocatalytic technologies represent a pathway by which …

An atlas of two-dimensional materials

P Miró, M Audiffred, T Heine - Chemical Society Reviews, 2014 - pubs.rsc.org
The discovery of graphene and other two-dimensional (2D) materials together with recent
advances in exfoliation techniques have set the foundations for the manufacturing of single …

Machine learning bandgaps of double perovskites

G Pilania, A Mannodi-Kanakkithodi, BP Uberuaga… - Scientific reports, 2016 - nature.com
The ability to make rapid and accurate predictions on bandgaps of double perovskites is of
much practical interest for a range of applications. While quantum mechanical computations …

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

J Enkovaara, C Rostgaard, JJ Mortensen… - Journal of physics …, 2010 - iopscience.iop.org
Electronic structure calculations have become an indispensable tool in many areas of
materials science and quantum chemistry. Even though the Kohn–Sham formulation of the …

Learning properties of ordered and disordered materials from multi-fidelity data

C Chen, Y Zuo, W Ye, X Li, SP Ong - Nature Computational Science, 2021 - nature.com
Predicting the properties of a material from the arrangement of its atoms is a fundamental
goal in materials science. While machine learning has emerged in recent years as a new …

A simple effective potential for exchange

AD Becke, ER Johnson - The Journal of chemical physics, 2006 - pubs.aip.org
The optimized effective potential (OEP) for exchange was introduced some time ago by
Sharp and Horton [Phys. Rev. 90, 317 (1953)] and by Talman and Shadwick [Phys. Rev. A …