Phase transformation in Si from semiconducting diamond to metallicβ-Snphase in QMC and DFT under hydrostatic and anisotropic stress

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-induced diamond toβ-tin transition in bulk silicon: A quantum Monte Carlo study

(2009) Wirawan Purwanto et al.   PHYSICAL REVIEW B

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and theGWApproach for the Silicon Self-Interstitial

(2009) Patrick Rinke et al.   PHYSICAL REVIEW LETTERS

Full optimization of Jastrow–Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules

(2008) Julien Toulouse et al.   JOURNAL OF CHEMICAL PHYSICS

Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations

(2008) M. Pozzo et al.   PHYSICAL REVIEW B

Finite-Size Correction in Many-Body Electronic Structure Calculations

(2008) Hendra Kwee et al.   PHYSICAL REVIEW LETTERS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE