Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to theF-center defect in MgO

Approaching chemical accuracy with quantum Monte Carlo

(2012) F. R. Petruzielo et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum

(2012) Randolph Q. Hood et al.   PHYSICAL REVIEW B

First-Principles Optical Spectra forFCenters in MgO

(2012) Patrick Rinke et al.   PHYSICAL REVIEW LETTERS

Applications of quantum Monte Carlo methods in condensed systems

(2011) Jindřich Kolorenč et al.   REPORTS ON PROGRESS IN PHYSICS

Accuracy of quantum Monte Carlo methods for point defects in solids

(2010) William D. Parker et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals

(2010) Jindřich Kolorenč et al.   PHYSICAL REVIEW B

QWalk: A quantum Monte Carlo program for electronic structure

(2009) Lucas K. Wagner et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Supercell size scaling of density functional theory formation energies of charged defects

(2009) N. D. M. Hine 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

The SIESTA method; developments and applicability

(2008) Emilio Artacho et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Quantum Monte Carlo Calculations of Structural Properties of FeO Under Pressure

(2008) Jindřich Kolorenč et al.   PHYSICAL REVIEW LETTERS