Excitonic effects in solids described by time-dependent density functional theory

Abstract

Starting from the many-body Bethe-Salpeter equation we derive an exchange-correlation kernel $f_{xc}$ that reproduces excitonic effects in bulk materials within time-dependent density functional theory. The resulting $f_{xc}$ accounts for both self-energy corrections and the electron-hole interaction. It is {\em static}, {\em non-local} and has a long-range Coulomb tail. Taking the example of bulk silicon, we show that the $-\alpha /q^2$ divergency is crucial and can, in the case of continuum excitons, even be sufficient for reproducing the excitonic effects and yielding excellent agreement between the calculated and the experimental absorption spectrum.

6 pages, 1 figure

Cited by in corpus (91)

• Perspective on density functional theory
• Progress in Time-Dependent Density-Functional Theory
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Time-dependent quantum transport: A practical scheme using density functional theory
• Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory
• A new and efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy
• Optical excitations in organic molecules, clusters and defects studied by first-principles Green's function methods
• Bootstrap approximation for the exchange-correlation kernel of time-dependent density functional theory
• Bound excitons in time-dependent density-functional-theory: optical and energy-loss spectra
• Many-body perturbation theory using the density-functional concept: beyond the GW approximation
• Current-Density Functional Theory of the Response of Solids
• Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel
• A brief compendium of time-dependent density-functional theory
• An assessment of the low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach
• Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
• Conserving Approximations in Time-Dependent Density Functional Theory
• Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density functional theory
• Low-density silicon allotropes for photovoltaic applications
• Optics of semiconductors from meta-GGA-based time-dependent density-functional theory
• Ab Initio Second-Order Nonlinear Optics in Solids: Second-Harmonic Generation Spectroscopy from Time-Dependent Density-Functional Theory
• Self-consistent solution of Hedin's equations: semiconductors/insulators
• Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior
• Optical spectra of solids obtained by time-dependent density-functional theory with the jellium-with-gap model exchange-correlation kernel
• Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
• Many-Body Simulation of Two-Dimensional Electronic Spectroscopy of Excitons and Trions in Monolayer Transition-Metal Dichalcogenides
• Linear density response function within the time-dependent exact-exchange approximation
• Linear-scaling time-dependent density-functional theory in the linear response formalism
• Efficient ab initio calculations of bound and continuum excitons
• Including nonlocality in exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
• Quasiparticle level alignment for photocatalytic interfaces
• QS$G\hat{W}$: Quasiparticle Self consistent $GW$ with ladder diagrams in $W$
• Direct calculation of exciton binding energies with time-dependent density-functional theory
• Comparing quasiparticle H${}_2$O level alignment on anatase and rutile TiO${}_2$
• Non-equilibrium Bethe-Salpeter equation for transient photo-absorption spectroscopy
• Real-time exciton dynamics with time-dependent density-functional theory
• Time-dependent density-functional approach for exciton binding energies
• Excitons and optical spectra of phosphorene nanoribbons
• Optical spectra from molecules to crystals: Insight from many-body perturbation theory
• Non equilibrium optical properties in semiconductors from first--principles: a combined theoretical and experimental study of bulk silicon
• Excitonic effects in time-dependent density-functional theory: An analytically solvable model
• Assessment of long-range-corrected exchange-correlation kernels for solids: accurate exciton binding energies via an empirically scaled Bootstrap kernel
• Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
• Fully parameter-free calculation of optical spectra for insulators, semiconductors and metals from a simple polarization functional
• Density matrix calculation of optical constants from optical to x-ray frequencies
• The generalized gradient approximation kernel in time-dependent density functional theory
• Beyond time-dependent exact-exchange: the need for long-range correlation
• Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization
• In situ Characterization of Nanoparticles Using Rayleigh Scattering
• Time-dependent density-functional theory for ultrafast interband excitations
• Optical properties of CsCu${}_2$X${}_3$ (X=Cl, Br and I): A comparative study between hybrid time-dependent density-functional theory and the Bethe-Salpeter equation
• Non-local and non-adiabatic effects in the charge-density response of solids: a time-dependent density functional approach
• A Finite-field Approach for $GW$ Calculations Beyond the Random Phase Approximation
• A minimal model for excitons within time-dependent density-functional theory
• First-principles calculation of the temperature dependence of the optical response of bulk GaAs
• Momentum distribution and Compton profile by the ab initio GW approximation
• Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces
• An ab-initio approach to describe coherent and non-coherent exciton dynamics
• Dielectrics in a time-dependent electric field: a real-time approach based on density-polarization functional theory
• Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: an abinitio approach
• A reduced basis approach for calculation of the Bethe-Salpeter excitation energies using low-rank tensor factorizations
• Fast iterative solution of the Bethe-Salpeter eigenvalue problem using low-rank and QTT tensor approximation
• Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
• First-principles wavevector- and frequency-dependent exchange-correlation kernel for jellium at all densities
• Exact dynamical exchange-correlation kernel of a weakly inhomogeneous electron gas
• Electronic structures and optical spectra of thin anatase TiO2 nanowires through hybrid density functional and quasiparticle calculations
• A Snapshot of Time-Dependent Density-Functional Theory
• Combining Localized Orbital Scaling Correction and Bethe-Salpeter Equation for Accurate Excitation Energies
• Ab-initio formulation of the 4-point conductance of interacting electronic systems
• Exact exchange-correlation kernels for optical spectra of model systems
• Asymptotic Correction Schemes for Semilocal Exchange-Correlation Functionals
• TDDFT calculations for excitation spectra of III-V ternary alloys
• Including many-body effects into the Wannier-interpolated quadratic photoresponse tensor
• Anti-adiabatic limit of the exchange-correlation kernels of an inhomogeneous electron gas
• First-principles method of propagation of tightly bound excitons: exciton band structure of LiF and verification with inelastic x-ray scattering
• First-principles study of excitons in the optical spectra of silver chloride
• Insights From Exact Exchange-Correlation Kernels
• Ultra-nonlocality in density functional theory for photo-emission spectroscopy
• Design of effective kernels for spectroscopy and molecular transport: time-dependent current-density-functional theory
• Plasmonic performance of Au${}_{\mathbf{x}}$Ag${}_{\mathbf{y}}$Cu${}_{1-\mathbf{x}-\mathbf{y}}$ alloys from many-body perturbation theory
• Excitonic effects in time-dependent density functional theory from zeros of the density response
• Invertibility of retarded response functions for Laplace transformable potentials: application to one-body reduced density matrix functional theory
• Dark exciton energy splitting in monolayer WSe2: insights from time-dependent density-functional theory
• Kohn-Sham-Proca equations for ultrafast exciton dynamics
• On the relation between the scalar and tensor exchange-correlation kernels of the time-dependent density-functional theory
• Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids
• Efficient Calculation of Excitonic Effects in Solids Including Approximated Quasiparticle Energies
• Computing the density of states for optical spectra by low-rank and QTT tensor approximation
• Non-linear response in extended systems: a real-time approach
• Nonadiabatic time-dependent density-functional theory at the cost of adiabatic local density approximation
• CleaRIXS: A Fast and Accurate First-Principles Method for Simulation and Analysis of Resonant Inelastic X-ray Scattering
• The Role of Exact Conditions in TDDFT