DFT+U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments

Unraveling the Role of Doping in Selective Stabilization of NaMnO2 Polymorphs: Combined Theoretical and Experimental Study

(2018) Maxim Shishkin et al.   CHEMISTRY OF MATERIALS

Ab Initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO3

(2018) Tian Qiu et al.   ACS Catalysis

The effect of double counting, spin density, and Hund interaction in the different DFT+U functionals

(2018) Siheon Ryee et al.   Scientific Reports

Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost

(2017) Akash Bajaj et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Study of Stability of Na2Fe2(SO4)3, a High Potential Na-Ion Battery Cathode Material

(2017) Maxim Shishkin et al.   Journal of Physical Chemistry C

Erratum: Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries (2017 J. Phys.: Condens. Matter 29 215701)

(2017) Maxim Shishkin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries

(2017) Maxim Shishkin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Global and local curvature in density functional theory

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

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Perspective: Treating electron over-delocalization with the DFT+U method

(2015) Heather J. Kulik   JOURNAL OF CHEMICAL PHYSICS

Exchange coupling transformations in Cu (II) heterospin complexes of “breathing crystals” under structural phase transitions

(2015) Vitaly A. Morozov et al.   AIP Advances

Near Surface Stoichiometry in UO2: A Density Functional Theory Study

(2015) Jianguo Yu et al.   Journal of Chemistry

Kröhnkite-Type Na2Fe(SO4)2·2H2O as a Novel 3.25 V Insertion Compound for Na-Ion Batteries

(2014) Prabeer Barpanda et al.   CHEMISTRY OF MATERIALS

A 3.8-V earth-abundant sodium battery electrode

(2014) Prabeer Barpanda et al.   Nature Communications

Marinite Li2M(SO4)2 (M = Co, Fe, Mn) and Li1Fe(SO4)2: Model Compounds for Super-Super-Exchange Magnetic Interactions

(2013) Marine Reynaud et al.   INORGANIC CHEMISTRY

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

(2013) Burak Himmetoglu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

First-principles calculations of dynamical screened interactions for the transition metal oxidesMO (M=Mn, Fe, Co, Ni)

(2013) R. Sakuma et al.   PHYSICAL REVIEW B

Li2Fe(SO4)2 as a 3.83V positive electrode material

(2012) Marine Reynaud et al.   ELECTROCHEMISTRY COMMUNICATIONS

First-principles study of electronic and structural properties of CuO

(2011) Burak Himmetoglu et al.   PHYSICAL REVIEW B

Method for calculating the electronic structure of correlated materials from a truly first-principlesLDA+Uscheme

(2010) K. Karlsson et al.   PHYSICAL REVIEW B

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

(2008) Nicholas J. Mosey et al.   JOURNAL OF CHEMICAL PHYSICS