Density functional theory across chemistry, physics and biology

T. Van Mourik (1) , M. Buhl (1) , M.-P. Gaigeot (2, 3)

1 EaStCHEM School of Chemistry
2 LAMBE - Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement
3 IUF - Institut universitaire de France

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

Domaines: Chimie-Physique [physics.chem-ph]

T. Van Mourik, M. Buhl, M.-P. Gaigeot. Density functional theory across chemistry, physics and biology. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2014, 372 (2011), pp.2012.0488. ⟨10.1098/RSTA.2012.0488⟩. ⟨hal-02112308⟩