Quantum Monte Carlo study of high-pressure cubic TiO2

Structural, electronic, and dynamical properties of Pca21-TiO2by first principles

(2012) M. Abbasnejad et al.   EPL

First-principles study of lattice dynamics ofTiO2in brookite and cotunnite structures

(2011) E. Shojaee et al.   PHYSICAL REVIEW B

Strategies for improving the efficiency of quantum Monte Carlo calculations

(2011) R. M. Lee et al.   PHYSICAL REVIEW E

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

(2011) Ion Errea et al.   PHYSICAL REVIEW LETTERS

Electronic excitation energies in TiO2 in the fluorite phase

(2010) X. G. Kong et al.   EUROPEAN PHYSICAL JOURNAL B

Unusual compression behavior ofTiO2polymorphs from first principles

(2010) Xiang-Feng Zhou et al.   PHYSICAL REVIEW B

Diamond toβ-tin phase transition in Si within diffusion quantum Monte Carlo

(2010) Ryo Maezono et al.   PHYSICAL REVIEW B

Continuum variational and diffusion quantum Monte Carlo calculations

(2009) R J Needs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles elastic and thermal properties of TiO2: a phonon approach

(2009) E Shojaee et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

Electric field gradients in PrBa2 Cu 3 O 7 : LSDA+U results and comparison with experiment

(2008) V. Ghanbarian et al.   EUROPEAN PHYSICAL JOURNAL B

Mechanical stability of TiO2polymorphs under pressure:ab initiocalculations

(2008) L Koči et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Mechanical properties and structural identifications of cubicTiO2

(2008) Yongcheng Liang et al.   PHYSICAL REVIEW B

Dynamical stabilization of cubicZrO2by phonon-phonon interactions:Ab initiocalculations

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

Finite-Size Correction in Many-Body Electronic Structure Calculations

(2008) Hendra Kwee et al.   PHYSICAL REVIEW LETTERS