Understanding Anharmonicity in fcc Materials: From its Origin toab initioStrategies beyond the Quasiharmonic Approximation

Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles

(2014) John C. Thomas et al.   PHYSICAL REVIEW B

First-Principles Approach to Nonlinear Lattice Dynamics: Anomalous Spectra in PbTe

(2014) Yue Chen 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

First-principles calculations for point defects in solids

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

Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed byAb initioThermodynamics

(2014) A. Glensk et al.   Physical Review X

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

(2013) Olle Hellman et al.   PHYSICAL REVIEW B

Thermal and electrical conductivity of iron at Earth’s core conditions

(2012) Monica Pozzo et al.   NATURE

Lattice instabilities in metallic elements

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

First-principles study of phonon linewidths in noble metals

(2011) Xiaoli Tang 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

Ab initioup to the melting point: Anharmonicity and vacancies in aluminum

(2009) B. Grabowski et al.   PHYSICAL REVIEW B