Electronic Structure and van der Waals Interactions in the Stability and Mobility of Point Defects in Semiconductors

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

(2013) Tomáš Bučko et al.   PHYSICAL REVIEW B

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

(2012) R. Ramprasad et al.   PHYSICAL REVIEW LETTERS

Range-Separated Approach to the RPA Correlation Applied to the van der Waals Bond and to Diffusion of Defects

(2012) Fabien Bruneval   PHYSICAL REVIEW LETTERS

Resonant Addressing and Manipulation of Silicon Vacancy Qubits in Silicon Carbide

(2012) D. Riedel et al.   PHYSICAL REVIEW LETTERS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Activation Energies for Diffusion of Defects in Silicon: The Role of the Exchange-Correlation Functional

(2011) Stefan K. Estreicher et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electron spin coherence exceeding seconds in high-purity silicon

(2011) Alexei M. Tyryshkin et al.   NATURE MATERIALS

van der Waals Interactions in Ionic and Semiconductor Solids

(2011) Guo-Xu Zhang et al.   PHYSICAL REVIEW LETTERS

Advances in electronic structure methods for defects and impurities in solids

(2010) Chris G. Van de Walle et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE 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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

(2009) Noa Marom et al.   Journal of Chemical Theory and Computation

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