Propagation of maximally localized Wannier functions in real-time TDDFT

Abstract

Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT simulations, the gauge freedom of the time-dependent electronic orbitals can be exploited for numerical and scientific convenience while the unitary transformation does not alter physical properties calculated from the quantum dynamics of electrons. Exploiting this gauge freedom, we demonstrate propagation of maximally localized Wannier functions within RT-TDDFT. We illustrate its great utility through a number of examples including its application to optical excitation in extended systems using the so-called length gauge, interpreting electronic stopping excitation, and simulating electric field-driven quantized charge transport. We implemented the approach within our plane-wave pseudopotential RT-TDDFT module of the QB@LL code, and performance of the implementation is also discussed.

References in corpus (32)

• Maximally-localized generalized Wannier functions for composite energy bands
• Maximally localized Wannier functions: Theory and applications
• Time-dependent density functional theory: Past, present, and future
• The Quantum-Mechanical Position Operator in Extended Systems
• A Thouless Quantum Pump with Ultracold Bosonic Atoms in an Optical Superlattice
• Topological Thouless Pumping of Ultracold Fermions
• A First-Principles Approach to Insulators in Finite Electric Fields
• Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
• A real-space, rela-time method for the dielectric function
• Berry-phase treatment of the homogeneous electric field perturbation in insulators
• Time-dependent density functional theory for strong electromagnetic fields in crystalline solids
• Time-dependent density functional theory beyond the adiabatic local density approximation
• A new and efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy
• Order-N implementation of exact exchange in extended systems
• Electronic stopping power in insulators from first principles
• SALMON: Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience
• Insulating Ferromagnetism in La${}_4$Ba${}_2$Cu${}_2$O${}_{10}$: an \textit{Ab Initio} Wannier Function Analysis
• Dynamics of Berry-phase polarization in time-dependent electric fields
• Current-Density Functional Theory of the Response of Solids
• Time-dependent density-functional theory beyond the adiabatic approximation: insights from a two-electron model system
• A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
• Core electrons in the electronic stopping of heavy ions
• Non-adiabatic breaking of topological pumping
• Time-Dependent Density Functional Theory with Ultrasoft Pseudopotential: Real-Time Electron Propagation across Molecular Junction
• Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set
• Examining real-time TDDFT non-equilibrium simulations for the calculation of electronic stopping power
• Real-time electron dynamics with exact-exchange time-dependent density-functional theory
• Ab-initio theory of metal-insulator interfaces in a finite electric field
• Electronic stopping for protons and α particles from first-principles electron dynamics: The case of silicon carbide
• Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
• Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation
• Electronic stopping and proton dynamics in InP, GaP, and In${}_{0.5}$Ga${}_{0.5}$P from first principles

Cited by in corpus (9)

• Electronic Excitation Response of DNA to High-energy Proton Radiation in Water
• First-Principles Demonstration of Non-adiabatic Thouless Pumping of Electrons in A Molecular System
• Quantum Computation for Predicting Electron and Phonon Properties of Solids
• Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless Pumping
• Ion Type Dependence of DNA Electronic Excitation in Water under Proton, alpha-particle, and Carbon Ion Irradiation: A First-Principles Simulation Study
• Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method
• Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory
• Theory of Moment Propagation for Quantum Dynamics in Single-Particle Description
• Nonadiabatic time-dependent density-functional theory at the cost of adiabatic local density approximation