Computational modelling of inorganic solids

Moore, Elaine

doi:10.1039/c1ic90021h

Cited by 2 publications

(1 citation statement)

References 164 publications

(142 reference statements)

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“…[148][149][150][151]183,[261][262][263][264][414][415][416][417] We also de-emphasized applications and validations for specific systems, for which other reviews are available. 34,91,[418][419][420][421][422][423][424] A unifying theme of what we have presented is the quest for a universally applicable method that can handle both multireference and single-reference systems as well as being universal in other respects-applicable to both ground and excited states, including Rydberg states, to stable molecules and transition states, to covalent, ionic, charge transfer, and dispersion-dominated interactions, and so forth. We presented a summary of the current status of making XC functionals more universal.…”

Section: Discussionmentioning

confidence: 99%

The behavior of active diffusiophoretic suspensions: An accelerated Laplacian dynamics study

Yan

Brady

2016

The Journal of Chemical Physics

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This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for electronic structure calculations in chemical physics. This theory is in widespread use for applications to both molecules and solids. We pay special attention to several aspects where there are both concerns and progress toward solutions. These include: 1. The treatment of open-shell and inherently multiconfigurational systems (the latter are often called multireference systems and are variously classified as having strong correlation, near-degeneracy correlation, or high static correlation; KS-DFT must treat these systems with broken-symmetry determinants). 2. The treatment of noncovalent interactions. 3. The choice between developing new functionals by parametrization, by theoretical constraints, or by a combination. 4. The ingredients of the exchange-correlation functionals used by KS-DFT, including spin densities, the magnitudes of their gradients, spin-specific kinetic energy densities, nonlocal exchange (Hartree-Fock exchange), nonlocal correlation, and subshell-dependent corrections (DFT+U). 5. The quest for a universal functional, where we summarize some of the success of the latest Minnesota functionals, namely MN15-L and MN15, which were obtained by optimization against diverse databases. 6. Time-dependent density functional theory, which is an extension of DFT to treat time-dependent problems and excited states. The review is a snapshot of a rapidly moving field, and-like Marcel Duchamp-we hope to convey progress in a stimulating way. Published by AIP Publishing. [http://dx

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