Discovering and understanding materials through computation

Machine-learned potentials for next-generation matter simulations

(2021) Pascal Friederich et al.   NATURE MATERIALS

Mesoscopic and multiscale modelling in materials

(2021) Jacob Fish et al.   NATURE MATERIALS

Electronic-structure methods for materials design

(2021) Nicola Marzari et al.   NATURE MATERIALS

From predictive modelling to machine learning and reverse engineering of colloidal self-assembly

(2021) Marjolein Dijkstra et al.   NATURE MATERIALS

Improved protein structure prediction using potentials from deep learning

(2020) Andrew W. Senior et al.   NATURE

Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals

(2020) Felipe H. da Jornada et al.   Nature Communications

Ab initio phase diagram and nucleation of gallium

(2020) Haiyang Niu et al.   Nature Communications

Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1−xKxBiO3

(2019) Zhenglu Li et al.   PHYSICAL REVIEW LETTERS

Particle analogs of electrons in colloidal crystals

(2019) Martin Girard et al.   SCIENCE

Quantum supremacy using a programmable superconducting processor

(2019) Frank Arute et al.   NATURE

Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study

(2018) Samuel Bertolini et al.   Journal of Physical Chemistry C

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Colloquium : Excitons in atomically thin transition metal dichalcogenides

(2018) Gang Wang et al.   REVIEWS OF MODERN PHYSICS

NOMAD: The FAIR concept for big data-driven materials science

(2018) Claudia Draxl et al.   MRS BULLETIN

Microscopic picture of water-ethylene glycol interaction near a model DNA by computer simulation: Concentration dependence, structure, and localized thermodynamics

(2018) Atul Kumar Jaiswal et al.   PLoS One

Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets

(2017) Abhinav Kandala et al.   NATURE

Modelling heterogeneous interfaces for solar water splitting

(2017) Tuan Anh Pham et al.   NATURE MATERIALS

Electron-phonon interactions from first principles

(2017) Feliciano Giustino   REVIEWS OF MODERN PHYSICS

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

(2015) Elizabeth Brunk et al.   CHEMICAL REVIEWS

Quantum-dot-in-perovskite solids

(2015) Zhijun Ning et al.   NATURE

First-principles nonequilibrium Green's-function approach to transient photoabsorption: Application to atoms

(2015) E. Perfetto et al.   PHYSICAL REVIEW A

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Nonlinear optics from anab initioapproach by means of the dynamical Berry phase: Application to second- and third-harmonic generation in semiconductors

(2013) C. Attaccalite et al.   PHYSICAL REVIEW B

Optical Spectrum ofMoS2: Many-Body Effects and Diversity of Exciton States

(2013) Diana Y. Qiu et al.   PHYSICAL REVIEW LETTERS

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

(2013) Anubhav Jain et al.   APL Materials

Predictions of crack propagation using a variational multiscale approach and its application to fracture in laminated fiber reinforced composites

(2012) Shiva Rudraraju et al.   COMPOSITE STRUCTURES

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

(2011) Jack Deslippe et al.   COMPUTER PHYSICS COMMUNICATIONS