New approaches for the calibration of exchange-energy densities in local hybrid functionals

Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set

(2016) Kolja Theilacker et al.   MOLECULAR PHYSICS

Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

(2015) Piotr de Silva et al.   JOURNAL OF CHEMICAL PHYSICS

Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

(2015) Piotr de Silva et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Semi-numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional Theory

(2015) Toni M. Maier et al.   Journal of Chemical Theory and Computation

Efficient Self-Consistent Implementation of Local Hybrid Functionals

(2015) Hilke Bahmann et al.   Journal of Chemical Theory and Computation

Local-hybrid functional based on the correlation length

(2014) Erin R. Johnson   JOURNAL OF CHEMICAL PHYSICS

A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

(2014) Tobias Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Towards improved local hybrid functionals by calibration of exchange-energy densities

(2014) Alexei V. Arbuznikov et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap

(2014) Piotr de Silva et al.   Journal of Chemical Theory and Computation

Laplacian-based models for the exchange energy

(2012) A. C. Cancio et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Importance of the correlation contribution for local hybrid functionals: Range separation and self-interaction corrections

(2012) Alexei V. Arbuznikov et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

What can we learn from the adiabatic connection formalism about local hybrid functionals?

(2008) Alexei V. Arbuznikov et al.   JOURNAL OF CHEMICAL PHYSICS

Parameterized local hybrid functionals from density-matrix similarity metrics

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Exact-exchange energy density in the gauge of a semilocal density-functional approximation

(2008) Jianmin Tao et al.   PHYSICAL REVIEW A