Exact time-dependent exchange-correlation potential in electron scattering processes

Abstract

We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are completely missed by adiabatic approximations which consequently significantly underestimate the scattering probability. A recently-proposed non-adiabatic approximation is shown to correctly capture the approach of the electron to the target when the initial Kohn-Sham state is chosen judiciously, and is more accurate than standard adiabatic functionals, but it ultimately fails to accurately capture reflection. These results may explain the underestimate of scattering probabilities in some recent studies on molecules and surfaces.

6 pages, 4 figures

References in corpus (21)

• Imaging and Dynamics of Light Atoms and Molecules on Graphene
• Time-dependent density functional theory for strong electromagnetic fields in crystalline solids
• Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential
• Ground state properties of the one dimensional Coulomb gas
• Controlling the Dynamics of Many-Electron Systems from First Principles: A Marriage of Optimal Control and Time-Dependent Density-Functional Theory
• Time-resolved spectroscopy in time dependent density functional theory: An exact condition
• Density functional theory beyond the linear regime: Validating adiabatic LDA
• Time-dependent Kohn-Sham theory with memory
• Global fixed point proof of time-dependent density-functional theory
• Exact density-functional potentials for time-dependent quasiparticles
• Existence, Uniqueness, and Construction of the Density-Potential Mapping in Time-Dependent Density-Functional Theory
• Relaxation in time-dependent current-density functional theory
• Local Control and v-Representability of Correlated Quantum Dynamics
• Demonstration of Optimal Control of Laser Induced Spin-Orbit Mediated Ultrafast Demagnetization
• Time-dependent density functional theory of high excitations: To infinity, and beyond
• Kinetic and potential components of the exact time-dependent correlation potential
• Time-Dependent Density Functional Theory Beyond Kohn-Sham Slater Determinants
• Self-interaction effects on charge-transfer collisions
• Time-dependent Density Functional calculation of e-H scattering
• Density functional theory investigation of antiproton-helium collisions
• Continuum states from time-dependent density functional theory

Cited by in corpus (13)

• Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
• Machine Learning Exchange-Correlation Potential in Time Dependent Density Functional Theory
• Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
• Electron Scattering in Time-Dependent Density Functional Theory
• The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
• Exact time-dependent density functional theory for non-perturbative dynamics of helium atom
• Time-Dependent Multi-Component Density Functional Theory for Coupled Electron-Positron Dynamics
• Machine-learning Kohn-Sham potential from dynamics in time-dependent Kohn-Sham systems
• Exact non-adiabatic part of the Kohn-Sham potential and its fluidic approximation
• Real-time ab initio simulation of inelastic electron scattering using the exact, density functional, and alternative approaches
• Impact of free electron degeneracy on collisional rates in plasmas
• Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations
• Electronic excited states in deep variational Monte Carlo