Electronic-structure methods for materials design

Reproducibility in G0W0 calculations for solids

(2020) Tonatiuh Rangel et al.   COMPUTER PHYSICS COMMUNICATIONS

Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride

(2020) Ion Errea et al.   NATURE

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

(2020) Samuel Poncé et al.   REPORTS ON PROGRESS IN PHYSICS

The phase stability network of all inorganic materials

(2020) Vinay I. Hegde et al.   Science Advances

Developing an improved crystal graph convolutional neural network framework for accelerated materials discovery

(2020) Cheol Woo Park et al.   Physical Review Materials

Materials Cloud, a platform for open computational science

(2020) Leopold Talirz et al.   Scientific Data

Grand canonical simulations of electrochemical interfaces in implicit solvation models

(2019) Nicolas G. Hörmann et al.   JOURNAL OF CHEMICAL PHYSICS

Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery

(2019) Arunima K. Singh et al.   Nature Communications

Advances in magnetoelectric multiferroics

(2019) N. A. Spaldin et al.   NATURE MATERIALS

Energetics and cathode voltages of LiMPO4 olivines ( M=Fe , Mn) from extended Hubbard functionals

(2019) Matteo Cococcioni et al.   PHYSICAL REVIEW MATERIALS

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

(2019) Chi Chen et al.   CHEMISTRY OF MATERIALS

Unified theory of thermal transport in crystals and glasses

(2019) Michele Simoncelli et al.   Nature Physics

Structure prediction drives materials discovery

(2019) Artem R. Oganov et al.   Nature Reviews Materials

Finding the needle in the haystack: Materials discovery and design through computational ab initio high-throughput screening

(2019) Geoffroy Hautier   COMPUTATIONAL MATERIALS SCIENCE

Large-scale benchmark of exchange-correlation functionals for the determination of electronic band gaps of solids

(2019) Pedro Borlido et al.   Journal of Chemical Theory and Computation

Unsupervised word embeddings capture latent knowledge from materials science literature

(2019) Vahe Tshitoyan et al.   NATURE

Network analysis of synthesizable materials discovery

(2019) Muratahan Aykol et al.   Nature Communications

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

(2019) Dorothea Golze et al.   Frontiers in Chemistry

Photorealistic modelling of metals from first principles

(2019) Gianluca Prandini et al.   npj Computational Materials

Matminer: An open source toolkit for materials data mining

(2018) Logan Ward et al.   COMPUTATIONAL MATERIALS SCIENCE

Perspective: Memcomputing: Leveraging memory and physics to compute efficiently

(2018) Massimiliano Di Ventra et al.   JOURNAL OF APPLIED PHYSICS

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

(2018) Tian Xie et al.   PHYSICAL REVIEW LETTERS

The computational 2D materials database: High-throughput modeling and discovery of atomically thin crystals

(2018) Sten Haastrup et al.   2D Materials

Performance of the strongly constrained and appropriately normed density functional for solid-state materials

(2018) Eric B. Isaacs et al.   PHYSICAL REVIEW MATERIALS

Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism

(2018) Yuhao Fu et al.   PHYSICAL REVIEW LETTERS

Topological quantum chemistry

(2017) Barry Bradlyn et al.   NATURE

Modelling heterogeneous interfaces for solar water splitting

(2017) Tuan Anh Pham et al.   NATURE MATERIALS

Understanding band gaps of solids in generalized Kohn–Sham theory

(2017) John P. Perdew et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electron-phonon interactions from first principles

(2017) Feliciano Giustino   REVIEWS OF MODERN PHYSICS

Machine learning unifies the modeling of materials and molecules

(2017) Albert P. Bartók et al.   Science Advances

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

(2017) Luca M. Ghiringhelli et al.   npj Computational Materials

On-surface synthesis of graphene nanoribbons with zigzag edge topology

(2016) Pascal Ruffieux et al.   NATURE

The frontiers and the challenges

(2016) Nicola Marzari   NATURE MATERIALS

Machine Learning Energies of 2 Million Elpasolite(ABC2D6)Crystals

(2016) Felix A. Faber et al.   PHYSICAL REVIEW LETTERS

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

A general-purpose machine learning framework for predicting properties of inorganic materials

(2016) Logan Ward et al.   npj Computational Materials

DFT: A Theory Full of Holes?

(2015) Aurora Pribram-Jones et al.   Annual Review of Physical Chemistry

Efficient implementation of core-excitation Bethe–Salpeter equation calculations

(2015) K. Gilmore et al.   COMPUTER PHYSICS COMMUNICATIONS

GW100: Benchmarking G0W0 for Molecular Systems

(2015) Michiel J. van Setten et al.   Journal of Chemical Theory and Computation

Microscopic theory and quantum simulation of atomic heat transport

(2015) Aris Marcolongo et al.   Nature Physics

First-principles calculations of indirect Auger recombination in nitride semiconductors

(2015) Emmanouil Kioupakis et al.   PHYSICAL REVIEW B

Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory

(2015) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

Communication: Self-interaction correction with unitary invariance in density functional theory

(2014) Mark R. Pederson et al.   JOURNAL OF CHEMICAL PHYSICS

The metallization and superconductivity of dense hydrogen sulfide

(2014) Yinwei Li et al.   JOURNAL OF CHEMICAL PHYSICS

The top 100 papers

(2014) Richard Van Noorden et al.   NATURE

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory

(2014) Michael Ruggenthaler et al.   PHYSICAL REVIEW A

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

(2014) Andrea Ferretti et al.   PHYSICAL REVIEW B

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig et al.   PHYSICAL REVIEW B

Ab InitioStudy of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon

(2014) Marco Bernardi et al.   PHYSICAL REVIEW LETTERS

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Coherent ultrafast charge transfer in an organic photovoltaic blend

(2014) S. M. Falke et al.   SCIENCE

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Self-Averaging Stochastic Kohn-Sham Density-Functional Theory

(2013) Roi Baer et al.   PHYSICAL REVIEW LETTERS

First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?

(2013) L. Lindsay et al.   PHYSICAL REVIEW LETTERS

Time-Dependent Density Functional Theory for Many-Electron Systems Interacting with Cavity Photons

(2013) I. V. Tokatly   PHYSICAL REVIEW LETTERS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

A hybrid computational–experimental approach for automated crystal structure solution

(2012) Bryce Meredig et al.   NATURE MATERIALS

Atomic mechanism and prediction of hydrogen embrittlement in iron

(2012) Jun Song et al.   NATURE MATERIALS

Satellites and large doping and temperature dependence of electronic properties in hole-doped BaFe2As2

(2012) Philipp Werner et al.   Nature Physics

K-edge x-ray absorption spectra in transition-metal oxides beyond the single-particle approximation: Shake-up many-body effects

(2012) M. Calandra et al.   PHYSICAL REVIEW B

Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron

(2012) F. Körmann et al.   PHYSICAL REVIEW B

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

(2012) Kristin A. Persson et al.   PHYSICAL REVIEW B

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Spontaneous atomic-scale magnetic skyrmion lattice in two dimensions

(2011) Stefan Heinze et al.   Nature Physics

Quantum dot states and optical excitations of edge-modulated graphene nanoribbons

(2011) Deborah Prezzi et al.   PHYSICAL REVIEW B

Real-time approach to the optical properties of solids and nanostructures: Time-dependent Bethe-Salpeter equation

(2011) C. Attaccalite et al.   PHYSICAL REVIEW B

Valence Electron Photoemission Spectrum of Semiconductors:Ab InitioDescription of Multiple Satellites

(2011) Matteo Guzzo et al.   PHYSICAL REVIEW LETTERS

Moire bands in twisted double-layer graphene

(2011) R. Bistritzer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Dynamical linear response of TDDFT withLDA+Ufunctional: Strongly hybridized Frenkel excitons in NiO

(2010) Chi-Cheng Lee et al.   PHYSICAL REVIEW B

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface

(2009) Haijun Zhang et al.   Nature Physics

Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes

(2009) Kristian S. Thygesen et al.   PHYSICAL REVIEW LETTERS

Langevin Equation with Colored Noise for Constant-Temperature Molecular Dynamics Simulations

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Efficient Formalism for Large-ScaleAb InitioMolecular Dynamics based on Time-Dependent Density Functional Theory

(2008) J. L. Alonso et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE