Transforming nonlocality into frequency dependence: a shortcut to spectroscopy

Abstract

Measurable spectra are theoretically very often derived from complicated many-body Green's functions. In this way, one calculates much more information than actually needed. Here we present an in principle exact approach to construct effective potentials and kernels for the direct calculation of electronic spectra. In particular, the potential that yields the spectral function needed to describe photoemission turns out to be dynamical but {\it local} and {\it real}. As example we illustrate this ``photoemission potential'' for sodium and aluminium, modelled as homogeneous electron gas, and discuss in particular its frequency dependence stemming from the nonlocality of the corresponding self-energy. We also show that our approach leads to a very short derivation of a kernel that is known to well describe absorption and energy-loss spectra of a wide range of materials.

References in corpus (1)

• Conserving Approximations in Time-Dependent Density Functional Theory

Cited by in corpus (21)

• Progress in Time-Dependent Density-Functional Theory
• Koopmans' condition for density-functional theory
• Perspectives on double-excitations in TDDFT
• Time-dependent density functional theory for many-electron systems interacting with cavity photons
• A brief compendium of time-dependent density-functional theory
• Koopmans-compliant spectral functionals for extended systems
• Self-Consistent Green Function Embedding for Advanced Electronic Structure Methods Based on a Dynamical Mean-Field Concept
• Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
• Koopmans-compliant functionals and potentials and their application to the GW100 test-set
• Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW
• A minimal model for excitons within time-dependent density-functional theory
• koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
• Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals
• Screening in orbital-density-dependent functionals
• Adapting approximate memory potentials for time-dependent density functional theory
• Towards non-local density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems
• A Snapshot of Time-Dependent Density-Functional Theory
• Spectroscopy of the Hubbard dimer: the spectral potential
• Design of effective kernels for spectroscopy and molecular transport: time-dependent current-density-functional theory
• Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom
• Broken symmetry solutions in one-dimensional lattice models via many-body perturbation theory