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

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

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

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

Lattice instabilities in metallic elements

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

Temperature-driven α-to-β phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics

(2011) P. Souvatzis et al.   EPL

Pressure-Induced Formation of Noble Metal Hydrides

(2011) Guoying Gao et al.   Journal of Physical Chemistry C

Giant anharmonic phonon scattering in PbTe

(2011) O. Delaire et al.   NATURE MATERIALS

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

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

(2011) Matteo Calandra et al.   PHYSICAL REVIEW LETTERS

Comment on “Quantum Thermal Bath for Molecular Dynamics Simulation”

(2011) Alexandre H. Barrozo et al.   PHYSICAL REVIEW LETTERS

Dammaket al.Reply:

(2011) Hichem Dammak et al.   PHYSICAL REVIEW LETTERS

Giant anharmonicity suppresses superconductivity inAlH3under pressure

(2010) Bruno Rousseau et al.   PHYSICAL REVIEW B

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

General trend for pressurized superconducting hydrogen-dense materials

(2010) D. Y. Kim 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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2009) Matteo Calandra et al.   PHYSICAL REVIEW B

Novel Structures and Superconductivity of Silane under Pressure

(2009) Miguel Martinez-Canales 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

The self-consistent ab initio lattice dynamical method

(2008) P. Souvatzis et al.   COMPUTATIONAL MATERIALS SCIENCE

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

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

Superconducting High Pressure Phase of Germane

(2008) Guoying Gao et al.   PHYSICAL REVIEW LETTERS

Ab InitioDescription of High-Temperature Superconductivity in Dense Molecular Hydrogen

(2008) P. Cudazzo 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

Pressure-Induced Hydrogen-Dominant Metallic State in Aluminum Hydride

(2008) Igor Goncharenko et al.   PHYSICAL REVIEW LETTERS

Superconductivity in Hydrogen Dominant Materials: Silane

(2008) M. I. Eremets et al.   SCIENCE