Orbital-dependent density functionals: Theory and applications

By Stephan Kümmel, Leeor Kronik. 2008

852 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Catalysis, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/cf335ec147d76c16e49263d17c388814290a35fc

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

In Catalysis

In Materials Chemistry

Citations in the corpus

Density functional theory: Its origins, rise to prominence, and future (2015, background): “…Li, and Iafrate (1992) and many others, and there are lengthy reviews of orbital-dependent (including self-interaction corrections) and other density functionals (Kümmel and Kronik, 2008) and constrained density functional theory (Dederichs et al., 1984; Kaduk, Kowalczyk, and Van Voorhis, 2012).”
Applications of quantum Monte Carlo methods in condensed systems (2010, methodology): “Particular hybrid functionals with variable admixture of the exact-exchange component [37] were successfully employed for this purpose in conjunction with the DMC optimization, so that the variations of the fermionic nodal structure could be directly quantified [154–157].”
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems. (2019, methodology): “31 We can also obtain ψ ∗ i σ ( r ) using a Sternheimer equation where M ∗ i σ ( r ) now consist of the electron–photon orbital shifts and the Kohn–Sham orbitals, as described in Ref.”
Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery (2015, background): “Hybrid functionals are based on the idea of computing the exact exchange energy from the Kohn-Sham wave functions and to mix it with the (semi)local approximation of exchange energy of DFT [25].”
Laser-driven nonlinear cluster dynamics (2009, background): “Recent developments in TDDFT employ the full exchange term and try to simplify that by optimized effective (local) potentials (OEP) (Della-Sala and Görling, 2003; Kümmel and Kronik, 2008).”