Non-perturbative calculation of molecular magnetic properties within current-density functional theory

QR Code

Non-perturbative calculation of molecular magnetic properties within current-density functional theory

We present a novel implementation of Kohn-Sham density-functional theory utilizing London atomic orbitals as basis functions. External magnetic elds are treated non-perturbatively, which enables the study of both magnetic response properties and the effects of strong fields, using either standard de...

Full description

Bibliographic Details
Main Authors:	Tellgren, Erik I., Teale, Andrew M., Furness, James W., Lange, K.K., Ekström, Ulf, Helgaker, Trygve
Format:	Article
Published:	American Institute of Physics 2014
Online Access:	https://eprints.nottingham.ac.uk/31104/

Similar Items

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

Current density functional theory using meta-generalized gradient exchange-correlation functionals
by: Furness, James W., et al.
Published: (2015)

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

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

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

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

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

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

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

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

Calculating excitation energies by extrapolation along adiabatic connections
by: Rebolini, Elisa, 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)

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

Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields
by: Garner, Adam
Published: (2023)

First principles calculations using density matrix divide-and-conquer within the SIESTA methodology
by: Cankurtaran, Burak O., et al.
Published: (2008)

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

Efficient calculation of molecular integrals over London atomic orbitals
by: Irons, Tom J.P., et al.
Published: (2017)

Magnetic field effects on the vestibular system: calculation of the pressure on the cupula due to ionic current-induced Lorentz force
by: Antunes, Andre, et al.
Published: (2012)

Calculated structures and energies of molecular crystals using dispersion corrected density functionals
by: Carter, Damien, et al.
Published: (2014)

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

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

Analysis Of Thrust Density Calculation For Linear Dc Actuators
by: Awaludin, Noor Azita
Published: (2006)

Physical and mechanical characterization of electrodeposited nickel nanowires - influence of current density and external magnetic field
by: Mahendran, Samykano
Published: (2015)

Channel base current effects on the magnetic flux density waveshape associated with vertical lightning channel
by: Ab Kadir, Mohd Zainal Abidin, et al.
Published: (2012)

Homotopy perturbation method for solving perturbation problems
by: Chowdhury, Md. Sazzad Hossien
Published: (2014)

Eigenvectors under a generic perturbation: non-perturbative results from the random matrix approach
by: Truong, K., et al.
Published: (2016)

SIESTA: A Linear-Scaling Method for Density Functional Calculations
by: Gale, Julian
Published: (2011)

Reduction of magnetizing inrush current in traction transformer
by: Basu, K. P., et al.
Published: (2008)

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

Iron Loss calculation in a reciprocating tubular permanent magnet motor with soft magnetic composite
by: Ibrahim, Taib, et al.
Published: (2006)

Home-made vacuum system for calculating the apparent density of solid materials
by: Rozali Annuar, Nur Hazirah, et al.
Published: (2010)

Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals
by: Carter, Damien, et al.
Published: (2014)

Reduction of magnetizing inrush current in a delta connected transformer
by: Basu, K. P., et al.
Published: (2008)

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

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

Importance of dispersion in density functional calculations of cesium chloride and its related halides
by: Zhang, Feiwu, et al.
Published: (2013)

Activation of peroxymonosulfate by carbonaceous oxygen groups: Experimental and density functional theory calculations
by: Wang, Y., et al.
Published: (2016)

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

First Principles Density Functional Theory Calculations On Zinc Oxide Growth Mechanism
by: Mohamad, Ahmad Azmin, et al.
Published: (2015)

Teaching reaction kinetics through isomerization cases with the basis of density-functional calculations
by: Rusydi, Febdian, et al.
Published: (2021)