Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
A Gulans, S Kontur, C Meisenbichler… - Journal of Physics …, 2014 - iopscience.iop.org
Linearized augmented planewave methods are known as the most precise numerical
schemes for solving the Kohn–Sham equations of density-functional theory (DFT). In this …
schemes for solving the Kohn–Sham equations of density-functional theory (DFT). In this …
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese - Coordination Chemistry Reviews, 2009 - Elsevier
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …
to the calculation of molecular properties of inorganic compounds. After introducing some …
Intermolecular interactions in optical cavities: An ab initio QED study
Intermolecular bonds are weak compared to covalent bonds, but they are strong enough to
influence the properties of large molecular systems. In this work, we investigate how strong …
influence the properties of large molecular systems. In this work, we investigate how strong …
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
We present the case for the nonempirical construction of density functional approximations
for the exchange-correlation energy by the traditional method of “constraint satisfaction” …
for the exchange-correlation energy by the traditional method of “constraint satisfaction” …
Orbital-dependent density functionals: Theory and applications
This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …
currently considered one of the most promising avenues in modern density-functional …
A bird's-eye view of density-functional theory
K Capelle - Brazilian journal of physics, 2006 - SciELO Brasil
This paper is the outgrowth of lectures the author gave at the Physics Institute and the
Chemistry Institute of the University of São Paulo at São Carlos, Brazil, and at the VIII'th …
Chemistry Institute of the University of São Paulo at São Carlos, Brazil, and at the VIII'th …
octopus: a tool for the application of time‐dependent density functional theory
We report on the background, current status, and current lines of development of the octopus
project. This program materializes the main equations of density‐functional theory in the …
project. This program materializes the main equations of density‐functional theory in the …
Ab initio optimized effective potentials for real molecules in optical cavities: Photon contributions to the molecular ground state
We introduce a simple scheme to efficiently compute photon exchange-correlation
contributions due to the coupling to transversal photons as formulated in the newly …
contributions due to the coupling to transversal photons as formulated in the newly …
Projection-based wavefunction-in-DFT embedding
Conspectus Complex chemical systems present challenges to electronic structure theory
stemming from large system sizes, subtle interactions, coupled dynamical time scales, and …
stemming from large system sizes, subtle interactions, coupled dynamical time scales, and …
Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors
We report quasi-particle energy calculations of the electronic bandstructure as measured by
valence-band photoemission for selected II–VI compounds and group III nitrides. By …
valence-band photoemission for selected II–VI compounds and group III nitrides. By …