4.6 Review

The Basics of Electronic Structure Theory for Periodic Systems

Related references

Note: Only part of the references are listed.
Article Materials Science, Multidisciplinary

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

Kamal Choudhary et al.

COMPUTATIONAL MATERIALS SCIENCE (2019)

Article Chemistry, Multidisciplinary

Quantum-mechanical condensed matter simulations with CRYSTAL

Roberto Dovesi et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Physics, Multidisciplinary

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

Thomas Gruber et al.

PHYSICAL REVIEW X (2018)

Review Materials Science, Multidisciplinary

Perspectives on the Theory of Defects

Juergen Spitaler et al.

FRONTIERS IN MATERIALS (2018)

Article Materials Science, Multidisciplinary

Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures

Xi Zhang et al.

PHYSICAL REVIEW B (2017)

Article Materials Science, Multidisciplinary

Towards a standardized setup for surface energy calculations

Jakub W. Kaminski et al.

PHYSICAL REVIEW B (2017)

Article Materials Science, Multidisciplinary

Efficient generation of generalized Monkhorst-Pack grids through the use of informatics

Pandu Wisesa et al.

PHYSICAL REVIEW B (2016)

Article Multidisciplinary Sciences

Towards an exact description of electronic wavefunctions in real solids

George H. Booth et al.

NATURE (2013)

Article Materials Science, Multidisciplinary

Large Seebeck magnetic anisotropy in thin Co films embedded in Cu determined by ab initio investigations

Voicu Popescu et al.

PHYSICAL REVIEW B (2013)

Review Computer Science, Interdisciplinary Applications

Ab initio molecular simulations with numeric atom-centered orbitals

Volker Blum et al.

COMPUTER PHYSICS COMMUNICATIONS (2009)

Article Materials Science, Multidisciplinary

Direct minimization technique for metals in density functional theory

Christoph Freysoldt et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

Structure and energetics of Si(111)-(5X2)-Au

Steven C. Erwin et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

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

Christian Heiliger et al.

PHYSICAL REVIEW B (2008)

Review Physics, Multidisciplinary

The method of increments - a wavefunction-based ab initio correlation method for solids

B Paulus

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2006)

Article Materials Science, Multidisciplinary

Theory of quantum size effects in thin Pb(111) films

CM Wei et al.

PHYSICAL REVIEW B (2002)

Article Materials Science, Multidisciplinary

Integration over two-dimensional Brillouin zones by adaptive mesh refinement

J Henk

PHYSICAL REVIEW B (2001)

Review Physics, Multidisciplinary

Quantum Monte Carlo simulations of solids

WMC Foulkes et al.

REVIEWS OF MODERN PHYSICS (2001)