| scholarly article | Q13442814 |
| P356 | DOI | 10.1063/1.4959882 |
| P698 | PubMed publication ID | 27497541 |
| P50 | author | Heather J. Kulik | Q87742069 |
| Efthymios I. Ioannidis | Q106293455 | ||
| P2093 | author name string | Qing Zhao | |
| P2860 | cites work | Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy | Q21706240 |
| Generalized Gradient Approximation Made Simple | Q25938998 | ||
| Soft self-consistent pseudopotentials in a generalized eigenvalue formalism | Q27339986 | ||
| Self-interaction correction to density-functional approximations for many-electron systems | Q27439250 | ||
| Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method | Q27447788 | ||
| QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials | Q29654556 | ||
| Curvature and Frontier Orbital Energies in Density Functional Theory | Q34490271 | ||
| Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals | Q34502585 | ||
| Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals | Q38208394 | ||
| Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties | Q39169397 | ||
| Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals | Q40295538 | ||
| Spin propensities of octahedral complexes from density functional theory | Q41098198 | ||
| Density-functional errors in ionization potential with increasing system size. | Q45953079 | ||
| The catalyst genome. | Q46105698 | ||
| Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory | Q46111047 | ||
| Probing the Cytotoxicity Of Semiconductor Quantum Dots | Q46112957 | ||
| Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness | Q46137571 | ||
| Identification of highly active Fe sites in (Ni,Fe)OOH for electrocatalytic water splitting | Q46210447 | ||
| Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores. | Q46401887 | ||
| Extreme density-driven delocalization error for a model solvated-electron system. | Q46678217 | ||
| Transition-metal dioxides: a case for the intersite term in Hubbard-model functionals | Q46678417 | ||
| A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+. | Q47206239 | ||
| Insights into current limitations of density functional theory. | Q47409473 | ||
| Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient | Q48007155 | ||
| Koopmans' springs to life | Q48239119 | ||
| Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations. | Q48863624 | ||
| Communication: self-interaction correction with unitary invariance in density functional theory. | Q48875136 | ||
| System-dependent exchange-correlation functional with exact asymptotic potential and εHOMO ≈ - I. | Q50882426 | ||
| Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach | Q51122974 | ||
| molSimplify: A toolkit for automating discovery in inorganic chemistry. | Q51273426 | ||
| Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules. | Q51350608 | ||
| Long-range corrected hybrid functionals for π-conjugated systems: dependence of the range-separation parameter on conjugation length. | Q51485628 | ||
| Computation of the hardness and the problem of negative electron affinities in density functional theory. | Q51629872 | ||
| On Koopmans' theorem in density functional theory. | Q51640308 | ||
| Towards quantifying the role of exact exchange in predictions of transition metal complex properties. | Q51837456 | ||
| Density functional theory with correct long-range asymptotic behavior. | Q52975005 | ||
| Communication: comparing ab initio methods of obtaining effective U parameters for closed-shell materials. | Q53583108 | ||
| Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms | Q56535337 | ||
| Li1.5La1.5MO6 (M = W 6+, Te 6+) as a new series of lithium-rich double perovskites for all-solid-state lithium-ion batteries | Q56885207 | ||
| Self-interaction-corrected pseudopotential scheme for magnetic and strongly-correlated systems | Q56994399 | ||
| Band theory and Mott insulators: Hubbard U instead of Stoner I | Q57568907 | ||
| First-principlesLDA+UandGGA+Ustudy of cerium oxides: Dependence on the effective U parameter | Q58228496 | ||
| Commentary: The Materials Project: A materials genome approach to accelerating materials innovation | Q58480805 | ||
| Projector self-consistentDFT+Uusing nonorthogonal generalized Wannier functions | Q58557817 | ||
| Many-electron self-interaction and spin polarization errors in local hybrid density functionals | Q58781728 | ||
| P433 | issue | 5 | |
| P407 | language of work or name | English | Q1860 |
| P304 | page(s) | 054109 | |
| P577 | publication date | 2016-08-01 | |
| P1433 | published in | Journal of Chemical Physics | Q900472 |
| P1476 | title | Global and local curvature in density functional theory. | |
| P478 | volume | 145 |
| Q47323158 | Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost. |
| Q58557653 | Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+ U based correction of self-interaction error |
| Q48300110 | Reducing density-driven error without exact exchange. |
| Q92610188 | Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry? |
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