The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
arXiv:2205.03691 · doi:10.1063/5.0096627
Abstract
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for its structure, especially in the non-perturbative regime, leading to step and peak features that cannot be captured by bootstrapping any ground-state functional approximations. We review what has been learned about these features in the exact exchange-correlation potential in time-dependent density functional theory in the past decade or so, and implications for the performance of simulations when electrons are driven far from any ground-state.
References in corpus (53)
- Observation of giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
- Progress in Time-Dependent Density-Functional Theory
- Current-dependent exchange-correlation potential for dynamical linear response theory
- Nonsequential two-photon double ionization of helium
- Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments
- Ab-initio multi-scale simulation of high-harmonic generation in solids
- Charge-Transfer in Time-Dependent Density Functional Theory
- Dynamical Coulomb Blockade and the Derivative Discontinuity of Time-Dependent Density Functional Theory
- Time-dependent density-functional theory beyond the adiabatic approximation: insights from a two-electron model system
- Simulating pump-probe photo-electron and absorption spectroscopy on the attosecond time-scale with time-dependent density-functional theory
- Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential
- Core electrons in the electronic stopping of heavy ions
- Exact Kohn-Sham potential of strongly correlated finite systems
- Rabi Oscillations and Few-Level Approximations in Time-Dependent Density Functional Theory
- Non-linear phenomena in time-dependent density-functional theory: What Rabi physics can teach us
- Time-resolved spectroscopy in time dependent density functional theory: An exact condition
- Real-time electron dynamics with exact-exchange time-dependent density-functional theory
- A first principles TDDFT framework for spin and time-resolved ARPES in periodic systems
- Initial-state dependence in time-dependent density functional theory
- Time Dependent Density Functional Theory meets Dynamical Mean Field Theory: Real-Time Dynamics for the 3D Hubbard model
- Time-dependent density functional theory for interaction of ultrashort light pulse with thin materials
- Global fixed point proof of time-dependent density-functional theory
- Exact density-functional potentials for time-dependent quasiparticles
- Challenging Adiabatic Time-dependent Density Functional Theory with a Hubbard Dimer: The Case of Time-Resolved Long-Range Charge Transfer
- Exact time-dependent density-functional potentials for strongly correlated tunneling electrons
- Adiabatic Approximation of the Correlation Function in the Density-Functional Treatment of Ionization Processes
- Existence, Uniqueness, and Construction of the Density-Potential Mapping in Time-Dependent Density-Functional Theory
- Charge-Transfer in Time-Dependent Density Functional Theory: Insights from the Asymmetric Hubbard Dimer
- Origin of static and dynamic steps in exact Kohn-Sham potentials
- Exact time-dependent exchange-correlation potential in electron scattering processes
- Local Control and v-Representability of Correlated Quantum Dynamics
- Momentum distributions in time-dependent density functional theory: Product phase approximation for non-sequential double ionization in strong laser fields
- Kinetic and potential components of the exact time-dependent correlation potential
- Response potential in the strong-interaction limit of DFT: Analysis and comparison with the coupling-constant average
- A discontinuous functional for linear response time-dependent density functional theory: the exact-exchange kernel and approximate forms
- Charge Migration Manifests as Attosecond Solitons in Conjugated Organic Molecules
- Real-time dynamics of Auger wavepackets and decays in ultrafast charge migration processes
- Some open questions in TDDFT: Clues from Lattice Models and Kadanoff-Baym Dynamics
- Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
- Time-Dependent Density Functional Theory Beyond Kohn-Sham Slater Determinants
- Non-Adiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density Functional Theory
- Self-interaction effects on charge-transfer collisions
- On the non-V-representability of currents in time-dependent many particle systems
- Studies of Spuriously Shifting Resonances in Time-dependent Density Functional Theory
- Adiabatic and local approximations for the Kohn-Sham potential in time-dependent Hubbard chains
- Laser-Controlled Charge Transfer in a Two-Dimensional Organic/Inorganic Optical Coherent Nanojunction
- A reformulation of time-dependent Kohn-Sham theory in terms of the second time derivative of the density
- Electron Scattering in Time-Dependent Density Functional Theory
- Effect of discontinuities in Kohn-Sham-based chemical reactivity theory
- Density functional theory investigation of antiproton-helium collisions
- The role of electron localization in density functionals
- Exact time-dependent density functional theory for non-perturbative dynamics of helium atom
- Exact non-adiabatic part of the Kohn-Sham potential and its fluidic approximation