Electron localisation function in current-density-functional theory

QR Code

Electron localisation function in current-density-functional theory

We present a generalisation of the electron localisation function (ELF) to current-density-functional theory as a descriptor for the properties of molecules in the presence of magnetic fields. The resulting current ELF (cELF) is examined for a range of small molecular systems in field strengths up t...

Full description

Bibliographic Details
Main Authors:	Furness, James W., Ekström, Ulf, Helgaker, Trygve, Teale, Andrew M.
Format:	Article
Published:	Taylor & Francis 2016
Subjects:	Chemical bonding electron localisation function density-functional theory current-density-functional theory molecular magnetic properties
Online Access:	https://eprints.nottingham.ac.uk/33590/

Similar Items

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

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

Structural optimization of molecular clusters with density functional theory combined with basin hopping
by: Do, Hainam, et al.
Published: (2012)

Modelling excited states of weakly bound complexes with density functional theory
by: Briggs, Edward A., et al.
Published: (2014)

Calculating excited state properties using Kohn-Sham density functional theory
by: Hanson-Heine, Magnus W.D., et al.
Published: (2013)

Theoretical study of structural, electronic, and magnetic properties of graphene with adsorbed palladium and vanadium based on density functional theory
by: Abdullahi, Yusuf Zuntu
Published: (2013)

Density functional calculation for electronic structure properties of graphene adsorbed with GaAs nanostructure
by: Abubakar, Shamsu
Published: (2014)

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

Molecular Spectroscopy of Nano- and Bio-Systems Using Quantum Chemistry
by: Foerster, Aleksandra
Published: (2023)

A density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K+ sensor
by: Briggs, Edward A., et al.
Published: (2015)

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

Mechanistic studies of first-row transition metal catalyzed homogeneous CO2 reduction via H2 using density functional theory
by: Yao, Linbin
Published: (2021)

Density functional study for structural, electronic, magnetic and chemical bonding properties of geometrically-frustrated CdCr₂O₄
by: Bolandhemat, Najmeh
Published: (2017)

Isolation of elusive HAsAsH in a crystalline diuranium(IV) complex
by: Gardner, Benedict M., et al.
Published: (2015)

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

First principle calculation on the structural, electronic and transport properties of graphene, silicene and germanene substrate system
by: Hamid, Mohamad Amin
Published: (2020)

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

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

Modelling UV/Vis spectroscopy using density functional theory
by: Wickham, Katherine
Published: (2020)

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

A first principles determination of the orientation of H3O+ in hydronium
by: Gale, Julian, et al.
Published: (2010)

Triamidoamine-uranium(IV)-stabilized terminal parent phosphide and phosphinidene complexes
by: Gardner, Benedict M., et al.
Published: (2014)

An inverted-sandwich diuranium μ-η5:η5-cyclo-P5 complex supported by U-P5 δ-bonding
by: Gardner, Benedict M., et al.
Published: (2015)

Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants
by: Cheng, Chi Y., et al.
Published: (2015)

Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory
by: Ford, M., et al.
Published: (2006)

Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes
by: Hanson-Heine, Magnus W.D., et al.
Published: (2018)

Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins
by: Hanson-Heine, Magnus W.D., et al.
Published: (2015)

Theoretical approaches to identify the potent scaffold for human sirtuin1 activator: Bayesian modeling and density functional theory
by: Sakkiah, S., et al.
Published: (2014)

Electronic structure models of phosphorus 0-doped silicon
by: Carter, Damien, et al.
Published: (2009)

Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction
by: Szepieniec, Mark S., et al.
Published: (2020)

Density functional theory study of the adsorption of elemental mercury on a 1T-MoS2 monolayer
by: Mu, Xue-liang, et al.
Published: (2018)

Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)

The SIESTA method for ab initio order-N materials simulation
by: Gale, Julian, et al.
Published: (2002)

Aminoxyl Radicals on the Silicon (001) Surface
by: Bennett, J., et al.
Published: (2009)

Associative versus dissociative binding of CO to 4d transition metal trimers: A density functional study
by: Addicoat, M., et al.
Published: (2008)

Kinetic analysis of Copper(I)/Feringa-Phosphoramidite Catalysed AlEt3 1,4-Addition to Cyclohex-2-en-1-one
by: Willcox, Darren, et al.
Published: (2017)

Terminal uranium(V/VI) nitride activation of carbon dioxide and carbon disulfide: factors governing diverse and well-defined cleavage and redox reactions
by: Cleaves, Peter A., et al.
Published: (2017)

Predicting vapor liquid equilibria using density functional theory: a case study of argon
by: Goel, Himanshu, et al.
Published: (2018)

Theoretical calculations of excited states and fluorescence spectroscopy using density functional theory
by: Briggs, Edward A.
Published: (2016)

Evaluation of lightning return stroke current using measured electromagnetic fields
by: Mahdi, Izadi
Published: (2012)