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As part of a general study of the time-dependent local density approximation (TDLDA), we here report calculations of optical activity of chiral molecules. The theory automatically satisfies sum rules and the Kramers-Kronig relation between…

Chemical Physics · Physics 2009-10-31 K. Yabana , G. F. Bertsch

A dielectric function including collisional correlations is derived by linearizing the self consistent Vlasov equation with a Fokker-Planck collision integral. The calculation yields the same type of dielectric function as in the…

Accelerator Physics · Physics 2014-11-18 A. Selchow , K. Morawetz

The paper is concerned with well-posedness of TE and TM polarizations of time-harmonic electromagnetic scattering by perfectly conducting periodic surfaces and periodically arrayed obstacles with local perturbations. The classical Rayleigh…

Analysis of PDEs · Mathematics 2024-02-20 Guanghui Hu , Andreas Kirsch

Applying the method of characteristics leads to wavefunctions and dynamic localization conditions for electrons on the one dimensional lattice under perpendicular time dependent electric and magnetic fields. Such conditions proceed again in…

Mesoscale and Nanoscale Physics · Physics 2008-02-12 C. Micu , E. Papp , L. Aur

We analyze, quantum mechanically, the dynamics of ionization with a strong, circularly polarized, laser field. We show that the main source for non-adiabatic effects is connected to an effective barrier lowering due to the laser frequency.…

Atomic Physics · Physics 2014-09-26 Francois Mauger , A. D. Bandrauk

Nonequilibrium quantum mechanics can be solved with the Keldysh formalism, which evolves the quantum mechanical states forward in time in the presence of a time-dependent field, and then evolves them backward in time, undoing the effect of…

Strongly Correlated Electrons · Physics 2007-05-23 J. K. Freericks , V. Turkowski , V. Zlatic

A rigorous formulation of time-dependent current density functional theory (TDCDFT) on a lattice is presented. The density-to-potential mapping and the ${\cal V}$-representability problems are reduced to a solution of a certain nonlinear…

Strongly Correlated Electrons · Physics 2011-09-19 I. V. Tokatly

Faraday rotation in a magnetoactive medium with time dependent dielectric permittivity tensor is analyzed through both its diagonal and non-diagonal elements. Continuous and pulse incident laser field cases are considered. In a continuous…

Optics · Physics 2018-01-17 Zhyrair Gevorkian , Vladimir Gasparian , Josh Lofy

We revisit Kohn-Sham time-dependent density-functional theory (TDDFT) equations and show that they derive from a canonical Hamiltonian formalism. We use this geometric description of the TDDFT dynamics to define families of symplectic…

Computational Physics · Physics 2023-11-20 Francois Mauger , Cristel Chandre , Mette B. Gaarde , Kenneth Lopata , Kenneth J. Schafer

This study explores the time-dependent Dunkl-Pauli oscillator in two dimensions. We constructed the Dunkl-Pauli Hamiltonian, which incorporates a time-varying magnetic field and a harmonic oscillator characterized by time-dependent mass and…

Quantum Physics · Physics 2026-01-01 A. Benchikha , B. Hamil , B. C. Lütfüoğlu

The time-dependence of the Bragg diffraction by one-dimensional photonic crystals and its influence on the short pulse reflection are studied in the framework of the coupled- wave theory. The indicial response of the photonic crystal is…

Optics · Physics 2015-09-02 Jean-michel André , Philippe Jonnard

The classical dynamics of a charged particle traveling in a laser field modeled by an elliptically polarized monochromatic electromagnetic plane wave is discussed within the time reparametrization invariant form of the non-relativistic…

Classical Physics · Physics 2008-06-17 Paul Jameson , Arsen Khvedelidze

Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique…

Chemical Physics · Physics 2015-06-15 Martin A. Mosquera , Daniel Jensen , Adam Wasserman

Time-dependent nonequilibrium Green's functions (TDNEGF) are shown to provide a flexible, effective tool for the description of quantum mechanical single particle scattering on a spatially localized, time-dependent potential. Focusing on…

Quantum Physics · Physics 2017-12-07 Peter Foldi

We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…

Chemical Physics · Physics 2023-04-04 Joel Creutzberg , Erik Donovan Hedegård

Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…

Materials Science · Physics 2020-08-18 Jannis Krumland , Ana M. Valencia , Stefano Pittalis , Carlo A. Rozzi , Caterina Cocchi

The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…

Chemical Physics · Physics 2022-10-18 Kevin Carter-Fenk , Leonardo A. Cunha , Juan E. Arias-Martinez , Martin Head-Gordon

A fresh approach to the full wave analysis of time evolution of the polarization induced in the electromagnetic scattering from dispersive non magnetic particles is presented. It is grounded on the combination of the Hopfield model for the…

Optics · Physics 2021-07-21 Carlo Forestiere , Giovanni Miano

This paper further discusses the tempered fractional Brownian motion, its ergodicity, and the derivation of the corresponding Fokker-Planck equation. Then we introduce the generalized Langevin equation with the tempered fractional Gaussian…

Statistical Mechanics · Physics 2017-09-13 Yao Chen , Xudong Wang , Weihua Deng

This paper presents a new time-domain finite-element approach for modelling thin sheets with hyperbolic basis functions derived from the well-known steady-state solution of the linear flux diffusion equation. The combination of solutions at…

Numerical Analysis · Mathematics 2022-01-05 Bruno de Sousa Alves , Ruth V. Sabariego , Marc Laforest , Frédéric Sirois