The Basics of Electronic Structure Theory for Periodic Systems

Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations

(2019) Kamal Choudhary et al.   COMPUTATIONAL MATERIALS SCIENCE

Quantum-mechanical condensed matter simulations with CRYSTAL

(2018) Roberto Dovesi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

(2018) Thomas Gruber et al.   Physical Review X

Perspectives on the Theory of Defects

(2018) Jürgen Spitaler et al.   Frontiers in Materials

Large Seebeck magnetic anisotropy in thin Co films embedded in Cu determined byab initioinvestigations

(2013) Voicu Popescu et al.   PHYSICAL REVIEW B

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

(2011) B. Grabowski et al.   PHYSICAL REVIEW B

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Direct minimization technique for metals in density functional theory

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW B

Structure and energetics ofSi(111)−(5×2)-Au

(2009) Steven C. Erwin et al.   PHYSICAL REVIEW B

Thickness dependence of the tunneling current in the coherent limit of transport

(2008) Christian Heiliger et al.   PHYSICAL REVIEW B