Density functional theory across chemistry, physics and biology
Résumé
The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg-Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.
Mots clés
Paramagnetic resonance
Quantum chemistry
Computational quantum chemistry
Hohenberg-Kohn theorem
biology
chemistry
density functional theory
editorial
electron
electron spin resonance
liquid state
methodology
molecular dynamics
nuclear magnetic resonance
nuclear magnetic resonance spectroscopy
solid state
theoretical model
Magnetic Resonance Spectroscopy
Electrons
Electron Spin Resonance Spectroscopy
Models
Theoretical
EPR
excited states
NMR
Biophysics
Computational Biology
Molecular Dynamics Simulation
Photochemistry
Photosynthesis
Physics
Quantum Theory
Water