DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
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 …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
A critical review of machine learning of energy materials
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 …
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
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 …
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
Electronic-structure methods for materials design
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 …
design the properties of materials has driven a new paradigm in research. Simulations can …
Materials for solar fuels and chemicals
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 …
of renewable energy, and photoelectrocatalytic technologies represent a pathway by which …
An atlas of two-dimensional materials
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 …
advances in exfoliation techniques have set the foundations for the manufacturing of single …
Machine learning bandgaps of double perovskites
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 …
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 …
materials science and quantum chemistry. Even though the Kohn–Sham formulation of the …
Learning properties of ordered and disordered materials from multi-fidelity data
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 …
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 …
Sharp and Horton [Phys. Rev. 90, 317 (1953)] and by Talman and Shadwick [Phys. Rev. A …