Current density functional theory using meta-generalized gradient exchange-correlation functionals

QR Code

Current density functional theory using meta-generalized gradient exchange-correlation functionals

Bibliographic Details
Main Authors:	Furness, James W., Verbeke, Joachim, Tellgren, Erik I., Stopkowicz, Stella, Ekström, Ulf, Helgaker, Trygve, Teale, Andrew M.
Format:	Article
Published:	American Chemical Society 2015
Online Access:	https://eprints.nottingham.ac.uk/31090/

Similar Items

Electron localisation function in current-density-functional theory
by: Furness, James W., et al.
Published: (2016)

The importance of current contributions to shielding constants in density-functional theory
by: Reimann, Sarah, et al.
Published: (2015)

Non-perturbative calculation of molecular magnetic properties within current-density functional theory
by: Tellgren, Erik I., et al.
Published: (2014)

Differentiable but exact formulation of density-functional theory
by: Kvaal, Simen, et al.
Published: (2014)

Uniform magnetic fields in density-functional theory
by: Tellgren, Erik I., et al.
Published: (2018)

Magnetic-field density-functional theory (BDFT): lessons from the adiabatic connection
by: Reimann, Sarah, et al.
Published: (2017)

Alternative representations of the correlation energy in density-functional theory: a kinetic-energy based adiabatic connection
by: Teale, Andrew M., et al.
Published: (2015)

Connections between variation principles at the interface of wave-function and density-functional theories
by: Irons, Tom J.P., et al.
Published: (2017)

Kohn–Sham energy decomposition for molecules in a magnetic field
by: Reimann, Sarah, et al.
Published: (2019)

Excited states from range-separated density-functional perturbation theory
by: Rebolini, Elisa, et al.
Published: (2015)

Extending density-functional theory to molecules in magnetic fields
by: Furness, J.W.
Published: (2017)

The coupling constant averaged exchange–correlation energy density
by: Irons, Tom J.P., et al.
Published: (2016)

Energy densities: a systematic approach to correlation in density functional theory
by: Irons, Tom J.P.
Published: (2019)

Exchange-correlation functionals via local interpolation along the adiabatic connection
by: Vuckovic, Stefan, et al.
Published: (2016)

Correlating website functionality with popularity
by: Lee, Guan Chuan
Published: (2015)

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the X-ray emission spectroscopy of transition metal complexes
by: Roper, Ian P.E., et al.
Published: (2016)

A comparative study of density functional and density functional tight binding calculations of defects in graphene
by: Zobelli, A., et al.
Published: (2012)

Calculating excitation energies by extrapolation along adiabatic connections
by: Rebolini, Elisa, et al.
Published: (2015)

Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection
by: Rebolini, Elisa, et al.
Published: (2018)

Making Functionality More General
by: Hutton, Graham, et al.
Published: (1992)

Mathematical modeling with generalized function
by: Kilicman, Adem
Published: (2011)

Generalized preinvex functions and their applications
by: Kilicman, Adem, et al.
Published: (2018)

Solving transport-density equation with diffusion using the first integral method and the generalized hyperbolic functions method
by: Moner Soliby, Rfaat
Published: (2020)

Robust Kernel Density Function Estimation
by: Dadkhah, Kourosh
Published: (2010)

Fractional electron loss in approximate DFT and Hartree–Fock theory
by: Peach, Michael J.G., et al.
Published: (2015)

Density and humidity gradients in veneers of oil palm stems.
by: Cheng, Adrian Yong Choo, et al.
Published: (2011)

On modified Mellin transform of generalized functions
by: Al-Omari, Shrideh Khalaf Qasem, et al.
Published: (2013)

On the probability density function of the GNSS ambiguity residuals
by: Verhagen, S., et al.
Published: (2006)

Bone mineral density, adiposity, and cognitive functions
by: Sohrabi, H., et al.
Published: (2015)

Genetic variations in loci relevant to natural killer cell function are affected by ethnicity but are generally not correlated with susceptibility to HIV-1
by: Aghafar, M., et al.
Published: (2012)

Effects of spin contamination on the stability and spin density of wave function of graphene: comparison between first principle and density functional methods
by: Lee, Sin Ang, et al.
Published: (2012)

Ground State Structures Of Small Boron And Boron-Carbon Clusters Via Density Functional Tight Binding And Density Functional Theory
by: Lian, Ming Huei
Published: (2019)

The Mellin Transform of Generalized Functions and Some Applications
by: Kamel Ariffin, Muhammad Rezal
Published: (2002)

Notions of generalized s-convex functions on fractal sets
by: Kilicman, Adem, et al.
Published: (2015)

Unified treatment of the Krätzel transformation for generalized functions
by: Al-Omari, Shrideh Khalaf Qasem, et al.
Published: (2013)

Generalized geodesic convex functions on Riemannian manifolds
by: Kilicman, Adem, et al.
Published: (2019)

SDSS-IV MaNGA: stellar population gradients as a function of galaxy environment
by: Goddard, D., et al.
Published: (2017)

Convergent close coupling versus the generalized Sturmian function approach: Wave-function analysis
by: Ambrosio, M., et al.
Published: (2015)

Variational Solutions in Orbital Free Density Functional Theory
by: Ryley, Matthew S
Published: (2020)

Density functional calculations on the intricacies of Moiré patterns on graphite
by: Campanera, J., et al.
Published: (2007)