First-principles dynamics of electrons and phonons*

Computer calculations across time and length scales in photovoltaic solar cells

(2016) Marco Bernardi et al.   Energy & Environmental Science

Electron dynamics with real-time time-dependent density functional theory

(2016) Makenzie R. Provorse et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Linac Coherent Light Source: The first five years

(2016) Christoph Bostedt et al.   REVIEWS OF MODERN PHYSICS

The physics of x-ray free-electron lasers

(2016) C. Pellegrini et al.   REVIEWS OF MODERN PHYSICS

First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

(2016) Jiawei Zhou et al.   SEMICONDUCTOR SCIENCE AND TECHNOLOGY

Auger recombination in sodium-iodide scintillators from first principles

(2015) Andrew McAllister et al.   APPLIED PHYSICS LETTERS

Ultra-fast carriers relaxation in bulk silicon following photo-excitation with a short and polarized laser pulse

(2015) D. Sangalli et al.   EPL

Exciton Radiative Lifetimes in Two-Dimensional Transition Metal Dichalcogenides

(2015) Maurizia Palummo et al.   NANO LETTERS

Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: Anab initiostudy of Si, Al, andMoS2

(2015) Wu Li   PHYSICAL REVIEW B

First-principles calculations of indirect Auger recombination in nitride semiconductors

(2015) Emmanouil Kioupakis et al.   PHYSICAL REVIEW B

Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure

(2015) G. Antonius et al.   PHYSICAL REVIEW B

Significant Reduction of Lattice Thermal Conductivity by the Electron-Phonon Interaction in Silicon with High Carrier Concentrations: A First-Principles Study

(2015) Bolin Liao et al.   PHYSICAL REVIEW LETTERS

Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion

(2015) Jiawei Zhou et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ab initio study of hot electrons in GaAs

(2015) Marco Bernardi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Phonon hydrodynamics in two-dimensional materials

(2015) Andrea Cepellotti et al.   Nature Communications

Atomically resolved real-space imaging of hot electron dynamics

(2015) D. Lock et al.   Nature Communications

Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals

(2015) Marco Bernardi et al.   Nature Communications

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2014) Marco Bernardi et al.   PHYSICAL REVIEW LETTERS

Coherent ultrafast charge transfer in an organic photovoltaic blend

(2014) S. M. Falke et al.   SCIENCE

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

(2013) Giovanni Pizzi et al.   COMPUTER PHYSICS COMMUNICATIONS

Ab initiovariational approach for evaluating lattice thermal conductivity

(2013) Giorgia Fugallo et al.   PHYSICAL REVIEW B

Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system

(2013) Carlo Andrea Rozzi et al.   Nature Communications

Zero point motion effect on the electronic properties of diamond, trans-polyacetylene and polyethylene

(2012) E. Cannuccia et al.   EUROPEAN PHYSICAL JOURNAL B

Ab initioCalculations of Deep-Level Carrier Nonradiative Recombination Rates in Bulk Semiconductors

(2012) Lin Shi et al.   PHYSICAL REVIEW LETTERS

Determining Phonon Mean Free Paths from Observations of Quasiballistic Thermal Transport

(2012) A. J. Minnich   PHYSICAL REVIEW LETTERS

Indirect Auger recombination as a cause of efficiency droop in nitride light-emitting diodes

(2011) Emmanouil Kioupakis et al.   APPLIED PHYSICS LETTERS

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

Perspectives on thermoelectrics: from fundamentals to device applications

(2011) M. Zebarjadi et al.   Energy & Environmental Science

Auger recombination in Si and GaAs semiconductors:Ab initioresults

(2011) Marco Govoni et al.   PHYSICAL REVIEW B

Structural Relationship between Negative Thermal Expansion and Quartic Anharmonicity of CubicScF3

(2011) Chen W. Li et al.   PHYSICAL REVIEW LETTERS

Thermal Conductivity Spectroscopy Technique to Measure Phonon Mean Free Paths

(2011) A. J. Minnich et al.   PHYSICAL REVIEW LETTERS

EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions

(2010) Jesse Noffsinger et al.   COMPUTER PHYSICS COMMUNICATIONS

Impact ionization rates for Si, GaAs, InAs, ZnS, and GaN in theGWapproximation

(2010) Takao Kotani et al.   PHYSICAL REVIEW B

Charge carrier scattering by defects in semiconductors

(2010) Vincenzo Lordi et al.   PHYSICAL REVIEW B

Electron-Phonon Renormalization of the Direct Band Gap of Diamond

(2010) Feliciano Giustino et al.   PHYSICAL REVIEW LETTERS

Spin dynamics in semiconductors

(2010) M.W. Wu et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

First-principles calculations of electron mobilities in silicon: Phonon and Coulomb scattering

(2009) O. D. Restrepo et al.   APPLIED PHYSICS LETTERS

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

Bulk nanostructured thermoelectric materials: current research and future prospects

(2009) A. J. Minnich et al.   Energy & Environmental Science

Time propagation of the Kadanoff–Baym equations for inhomogeneous systems

(2009) Adrian Stan et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initiotheory of the lattice thermal conductivity in diamond

(2009) A. Ward et al.   PHYSICAL REVIEW B

Decoherence in solid-state qubits

(2008) Luca Chirolli et al.   ADVANCES IN PHYSICS

wannier90: A tool for obtaining maximally-localised Wannier functions

(2007) Arash A. Mostofi et al.   COMPUTER PHYSICS COMMUNICATIONS