Treatment of first-principles data for predictive quasiharmonic thermodynamics of solids: The case of MgO

Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

(2011) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data

(2011) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Equations of state in solids: Fitting theoretical data, possibly including noise and jumps

(2011) Alberto Otero-de-la-Roza et al.   Computational and Theoretical Chemistry

MgO phase diagram from first principles in a wide pressure-temperature range

(2010) A. B. Belonoshko et al.   PHYSICAL REVIEW B

P(V)equations of state of solids: Density functional theory calculations and LDA versus GGA scaling

(2010) K. Kunc et al.   PHYSICAL REVIEW B

Unified analyses forP-V-Tequation of state of MgO: A solution for pressure-scale problems in highP-Texperiments

(2009) Yoshinori Tange et al.   JOURNAL OF GEOPHYSICAL RESEARCH

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

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

Pressure-volume-temperature relations in MgO: An ultrahigh pressure-temperature scale for planetary sciences applications

(2008) Zhongqing Wu et al.   JOURNAL OF GEOPHYSICAL RESEARCH