Approaching the strongly anharmonic limit with ab initio calculations of materials’ vibrational properties – a colloquium*

Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system

(2016) Ion Errea et al.   NATURE

Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system

(2015) A. P. Drozdov et al.   NATURE

Strong anharmonicity induces quantum melting of charge density wave in2H−NbSe2under pressure

(2015) Maxime Leroux et al.   PHYSICAL REVIEW B

First-principles calculations of phonon frequencies, lifetimes, and spectral functions from weak to strong anharmonicity: The example of palladium hydrides

(2015) Lorenzo Paulatto et al.   PHYSICAL REVIEW B

Self-consistent phonon calculations of lattice dynamical properties in cubicSrTiO3with first-principles anharmonic force constants

(2015) Terumasa Tadano et al.   PHYSICAL REVIEW B

Anharmonic stabilization and band gap renormalization in the perovskiteCsSnI3

(2015) Christopher E. Patrick et al.   PHYSICAL REVIEW B

High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor

(2015) Ion Errea et al.   PHYSICAL REVIEW LETTERS

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures

(2015) N. D. Drummond et al.   Nature Communications

Pressure-stabilized superconductive yttrium hydrides

(2015) Yinwei Li et al.   Scientific Reports

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals

(2014) Li-Dong Zhao et al.   NATURE

Huge anharmonic effects in superconducting hydrides and transition metal dichalcogenides

(2014) Ion Errea et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides

(2014) Ion Errea et al.   PHYSICAL REVIEW B

Dissociation of High-Pressure Solid Molecular Hydrogen: A Quantum Monte Carlo and Anharmonic Vibrational Study

(2014) Sam Azadi et al.   PHYSICAL REVIEW LETTERS

Phonon Quasiparticles and Anharmonic Free Energy in Complex Systems

(2014) Dong-Bo Zhang et al.   PHYSICAL REVIEW LETTERS

Phonon Self-Energy and Origin of Anomalous Neutron Scattering Spectra in SnTe and PbTe Thermoelectrics

(2014) C. W. Li et al.   PHYSICAL REVIEW LETTERS

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

(2014) Fei Zhou et al.   PHYSICAL REVIEW LETTERS

Pressure-induced metallization of dense (H2S)2H2 with high-T c superconductivity

(2014) Defang Duan et al.   Scientific Reports

Self-consistent phonons revisited. II. A general and efficient method for computing free energies and vibrational spectra of molecules and clusters

(2013) Sandra E. Brown et al.   JOURNAL OF CHEMICAL PHYSICS

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress

(2013) Bartomeu Monserrat et al.   PHYSICAL REVIEW B

Temperature dependent effective potential method for accurate free energy calculations of solids

(2013) Olle Hellman et al.   PHYSICAL REVIEW B

Anharmonic properties from a generalized third-orderab initioapproach: Theory and applications to graphite and graphene

(2013) Lorenzo Paulatto et al.   PHYSICAL REVIEW B

Ab initiovariational approach for evaluating lattice thermal conductivity

(2013) Giorgia Fugallo et al.   PHYSICAL REVIEW B

Temperature-dependent effective third-order interatomic force constants from first principles

(2013) Olle Hellman et al.   PHYSICAL REVIEW B

Identification of high-pressure phases III and IV in hydrogen: Simulating Raman spectra using molecular dynamics

(2013) Ioan B. Magdău et al.   PHYSICAL REVIEW B

Temperature-Dependent Classical Phonons from Efficient Nondynamical Simulations

(2013) Mathias P. Ljungberg et al.   PHYSICAL REVIEW LETTERS

First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds

(2013) Ion Errea et al.   PHYSICAL REVIEW LETTERS

Isotope effect in the superconducting high-pressure simple cubic phase of calcium from first principles

(2012) Ion Errea et al.   JOURNAL OF APPLIED PHYSICS

Self-consistent phonons revisited. I. The role of thermal versus quantum fluctuations on structural transitions in large Lennard-Jones clusters

(2012) Ionuţ Georgescu et al.   JOURNAL OF CHEMICAL PHYSICS

Fast free-energy calculations for unstable high-temperature phases

(2012) Nikolas Antolin et al.   PHYSICAL REVIEW B

Anharmonic suppression of charge density waves in 2H-NbS2

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

Unraveling quantum mechanical effects in water using isotopic fractionation

(2012) T. E. Markland et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Superconductive sodalite-like clathrate calcium hydride at high pressures

(2012) H. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Lattice instabilities in metallic elements

(2012) Göran Grimvall et al.   REVIEWS OF MODERN PHYSICS

Giant anharmonic phonon scattering in PbTe

(2011) O. Delaire et al.   NATURE MATERIALS

Metallic and superconducting gallane under high pressure

(2011) Guoying Gao et al.   PHYSICAL REVIEW B

Superconducting high-pressure phase of platinum hydride from first principles

(2011) Xiang-Feng Zhou et al.   PHYSICAL REVIEW B

Synthesis and properties of platinum hydride

(2011) Thomas Scheler et al.   PHYSICAL REVIEW B

Lattice dynamics of anharmonic solids from first principles

(2011) O. Hellman et al.   PHYSICAL REVIEW B

Anharmonic Stabilization of the High-Pressure Simple Cubic Phase of Calcium

(2011) Ion Errea et al.   PHYSICAL REVIEW LETTERS

Predicted Formation of Superconducting Platinum-Hydride Crystals under Pressure in the Presence of Molecular Hydrogen

(2011) Duck Young Kim et al.   PHYSICAL REVIEW LETTERS

Extended Phonon Collapse and the Origin of the Charge-Density Wave in2H−NbSe2

(2011) F. Weber et al.   PHYSICAL REVIEW LETTERS

Charge-Density Wave and Superconducting Dome inTiSe2from Electron-Phonon Interaction

(2011) Matteo Calandra et al.   PHYSICAL REVIEW LETTERS

Anharmonicity-induced phonon broadening in aluminum at high temperatures

(2010) Xiaoli Tang et al.   PHYSICAL REVIEW B

Giant anharmonicity suppresses superconductivity inAlH3under pressure

(2010) Bruno Rousseau et al.   PHYSICAL REVIEW B

High-Pressure Phases of Calcium: Density-Functional Theory and Diffusion Quantum Monte Carlo Approach

(2010) A. M. Teweldeberhan et al.   PHYSICAL REVIEW LETTERS

High-pressure crystal structures and superconductivity of Stannane (SnH4)

(2010) G. Gao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Dynamical stability of body center cubic iron at the Earth's core conditions

(2010) W. Luo et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Superconductivity in lithium under high pressure investigated with density functional and Eliashberg theory

(2009) Yansun Yao et al.   PHYSICAL REVIEW B

Effect of dimensionality on the charge-density wave in few-layer2H-NbSe2

(2009) Matteo Calandra et al.   PHYSICAL REVIEW B

Ab initiotheory of the lattice thermal conductivity in diamond

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

Predicted High-Temperature Superconducting State in the Hydrogen-Dense Transition-Metal HydrideYH3at 40 K and 17.7 GPa

(2009) Duck Young Kim et al.   PHYSICAL REVIEW LETTERS

Quantum Thermal Bath for Molecular Dynamics Simulation

(2009) Hichem Dammak et al.   PHYSICAL REVIEW LETTERS

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Vibrational thermodynamics of materials

(2009) Brent Fultz   PROGRESS IN MATERIALS SCIENCE

Formation of transition metal hydrides at high pressures

(2009) Olga Degtyareva et al.   SOLID STATE COMMUNICATIONS

Fermi surface nesting and the origin of charge density waves in metals

(2008) M. D. Johannes et al.   PHYSICAL REVIEW B

High-TcSuperconductivity in Superhard DiamondlikeBC5

(2008) Matteo Calandra et al.   PHYSICAL REVIEW LETTERS

Superconducting High Pressure Phase of Germane

(2008) Guoying Gao et al.   PHYSICAL REVIEW LETTERS

Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory

(2008) P. Souvatzis et al.   PHYSICAL REVIEW LETTERS

Superconductivity in Hydrogen Dominant Materials: Silane

(2008) M. I. Eremets et al.   SCIENCE