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 …
Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
[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 …
Computational methods in heterogeneous catalysis
The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …
holds immense promise for the fundamentals-based bottom-up design of novel …
Performance and cost assessment of machine learning interatomic potentials
Machine learning of the quantitative relationship between local environment descriptors and
the potential energy surface of a system of atoms has emerged as a new frontier in the …
the potential energy surface of a system of atoms has emerged as a new frontier in the …
[HTML][HTML] Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning
We conducted a large-scale density-functional theory study on the influence of the exchange-
correlation functional in the calculation of electronic band gaps of solids. First, we use the …
correlation functional in the calculation of electronic band gaps of solids. First, we use the …
Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Charge-transfer electronic states in organic solar cells
In organic solar cells, the charge-transfer (CT) electronic states that form at the interface
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …
Matminer: An open source toolkit for materials data mining
As materials data sets grow in size and scope, the role of data mining and statistical learning
methods to analyze these materials data sets and build predictive models is becoming more …
methods to analyze these materials data sets and build predictive models is becoming more …
Understanding band gaps of solids in generalized Kohn–Sham theory
The fundamental energy gap of a periodic solid distinguishes insulators from metals and
characterizes low-energy single-electron excitations. However, the gap in the band structure …
characterizes low-energy single-electron excitations. However, the gap in the band structure …