A brief compendium of time-dependent density-functional theory

Abstract

Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework, practical aspects, and applications of TDDFT. This paper is mainly intended for non-experts (students or researchers in other areas) who would like to learn about the present state of TDDFT without going too deeply into formal details.

33 pages, 18 figures; updated version, including additional references

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• Classical dynamical density functional theory: from fundamentals to applications
• Direct extraction of excitation energies from ensemble density-functional theory
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• Towards an integrated modeling of the plasma-solid interface
• First-principles modeling of plasmons in aluminum under ambient and extreme conditions
• A Density Functional Extension to Excited State Mean-Field Theory
• Anomalous stopping and charge transfer in proton-irradiated graphene
• Fourth order real space solver for the time-dependent Schrödinger equation with singular Coulomb potential
• Electron cascades and secondary electron emission in graphene under energetic ion irradiation
• Pre-equilibrium stopping and charge capture in proton-irradiated aluminum sheets
• Computing partial traces and reduced density matrices
• Exponential Integrators in Time-Dependent Density Functional Calculations
• Three- to two-dimensional crossover in time-dependent density-functional theory
• A Snapshot of Time-Dependent Density-Functional Theory
• Strong-field absorption and emission of radiation in two-electron systems calculated with time-dependent natural orbitals
• Metric space analysis of systems immersed in a magnetic field
• Geometrical Perspective on Spin-Lattice Density-Functional Theory
• Metric space approach to potentials and its relevance to density functional theory
• Geometry of Degeneracy in Potential and Density Space
• Ultra-nonlocality in density functional theory for photo-emission spectroscopy
• Insights From Exact Exchange-Correlation Kernels
• Gas molecules (CO, NH${}_3$, CO${}_2$) sensing with Polyaniline Emardline salt (PANI ES) : a turbo TDDFT study
• The Nonequilibrium Many-Body Problem as a paradigm for extreme data science
• Progress towards understanding ultranonlocality through the wavevector and frequency dependence of approximate exchange-correlation kernels
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• Nonadiabatic time-dependent density-functional theory at the cost of adiabatic local density approximation
• Fast calculation of retarded potentials in multi-domain TDDFT
• Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models
• Calculated Structural and Electronic Interactions of the nano dye molecule $\mathrm{Ru}(4,\acute{4}-\mathrm{COOH}-2,\acute{2}-\mathrm{bpy}{)}_2(\mathrm{NCS}{)}_2$($N3$) with a iodide/triiodide redox shuttle