Density functional theory 106 density functional theory 30 Density-functional-theory 25 Research & information: general 20 Computation theory 19 Electronic structure 19 Technology: general issues 19 Calculations 14 Chemistry 13 Energy gap 12 First principles 10 Density-functional theory calculations 9 Molecular dynamics 8 Transition metals 8 Electronic.structure 7 Graphene 7 History of engineering and technology 7 chemistry 7 Adsorption 6 Article 6 Biology, life sciences 6 Carbon 6 Molecules 6 Optical properties 6 Research and information: general 6 Charge transfer 5 Chemical bonds 5 Electronic properties 5 Fourier transform infrared spectroscopy 5 Liquids 5