Performance of genetic algorithms in search for water splitting perovskites

The Computational Materials Repository

(2012) David D. Landis et al.   COMPUTING IN SCIENCE & ENGINEERING

New cubic perovskites for one- and two-photon water splitting using the computational materials repository

(2012) Ivano E. Castelli et al.   Energy & Environmental Science

From the computer to the laboratory: materials discovery and design using first-principles calculations

(2012) Geoffroy Hautier et al.   JOURNAL OF MATERIALS SCIENCE

Computational design of low-band-gap double perovskites

(2012) Robert F. Berger et al.   PHYSICAL REVIEW B

Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors

(2012) Mayeul d’Avezac et al.   PHYSICAL REVIEW LETTERS

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Computational screening of perovskite metal oxides for optimal solar light capture

(2011) Ivano E. Castelli et al.   Energy & Environmental Science

Screening for high-performance piezoelectrics using high-throughput density functional theory

(2011) Rickard Armiento et al.   PHYSICAL REVIEW B

Identifying the 'inorganic gene' for high-temperature piezoelectric perovskites through statistical learning

(2011) P. V. Balachandran et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Trends in Stability of Perovskite Oxides

(2010) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

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

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma et al.   PHYSICAL REVIEW B

Accurate ab initio energy gradients in chemical compound space

(2009) O. Anatole von Lilienfeld   JOURNAL OF CHEMICAL PHYSICS

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

(2008) C. Ortiz et al.   COMPUTATIONAL MATERIALS SCIENCE

Exploring chemical space with discrete, gradient, and hybrid optimization methods

(2008) D. Balamurugan et al.   JOURNAL OF CHEMICAL PHYSICS

Band-Gap Design of Quaternary (In,Ga)(As,Sb) Semiconductors via the Inverse-Band-Structure Approach

(2008) Paulo Piquini et al.   PHYSICAL REVIEW LETTERS