One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory

The Elephant in the Room of Density Functional Theory Calculations

(2017) Stig Rune Jensen et al.   Journal of Physical Chemistry Letters

Exact two-component relativistic energy band theory and application

(2016) Rundong Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Rashba and Dresselhaus Effects in Hybrid Organic–Inorganic Perovskites: From Basics to Devices

(2015) Mikaël Kepenekian et al.   ACS Nano

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

(2015) Sergey V. Levchenko et al.   COMPUTER PHYSICS COMMUNICATIONS

Focus on the Rashba effect

(2015) G Bihlmayer et al.   NEW JOURNAL OF PHYSICS

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

(2015) Arvid Conrad Ihrig et al.   NEW JOURNAL OF PHYSICS

Electronic phase transitions of bismuth under strain from relativistic self-consistentGWcalculations

(2015) Irene Aguilera et al.   PHYSICAL REVIEW B

Quantum transport in Rashba spin–orbit materials: a review

(2015) Dario Bercioux et al.   REPORTS ON PROGRESS IN PHYSICS

The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science

(2014) A Marek et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations

(2013) Ondřej Čertík et al.   COMPUTER PHYSICS COMMUNICATIONS

Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

(2013) K. Lejaeghere et al.   CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

(2013) Igor Ying Zhang et al.   NEW JOURNAL OF PHYSICS

Thermodynamic Equilibrium Conditions of Graphene Films on SiC

(2013) Lydia Nemec et al.   PHYSICAL REVIEW LETTERS

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

Relativistic Pseudopotentials: Their Development and Scope of Applications

(2011) Michael Dolg et al.   CHEMICAL REVIEWS

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

GWcalculations including spin-orbit coupling: Application to Hg chalcogenides

(2011) R. Sakuma et al.   PHYSICAL REVIEW B

Quasiparticle band structures ofβ-HgS, HgSe, and HgTe

(2011) A. Svane et al.   PHYSICAL REVIEW B

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Ideas of relativistic quantum chemistry

(2010) Wenjian Liu   MOLECULAR PHYSICS

Quasiparticle self-consistentGWcalculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients

(2010) A. Svane et al.   PHYSICAL REVIEW B

Berry phase effects on electronic properties

(2010) Di Xiao et al.   REVIEWS OF MODERN PHYSICS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Gaussian Basis Set and Planewave Relativistic Spin−Orbit Methods in NWChem

(2009) Patrick Nichols et al.   Journal of Chemical Theory and Computation

Efficient integration for all-electron electronic structure calculation using numeric basis functions

(2009) V. Havu et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Generalized Hedin equations and σGσW approximation for quantum many-body systems with spin-dependent interactions

(2009) Ferdi Aryasetiawan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Generalized Hedin’s Equations for Quantum Many-Body Systems with Spin-Dependent Interactions

(2008) F. Aryasetiawan et al.   PHYSICAL REVIEW LETTERS