Related papers: A new and efficient approach to time-dependent den…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
We present a comprehensive theoretical framework for calculating the linear and nonlinear optical responses of time-periodic quantum systems. Using density matrix evolution in the Floquet basis and adopting the length gauge, our approach…
We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…
Analytical solution for optical trapping force on a spherical dielectric particle for an arbitrary positioned focused beam is presented in a generalized Lorenz-Mie and vectorial diffraction theory. In this case the exact electromagnetic…
We derive an exact expression for the probability density of work done on a particle that diffuses in a parabolic potential with a stiffness varying by an arbitrary piecewise constant protocol. Based on this result, the work distribution…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
In this manuscript we present a theoretical framework and its numerical implementation to simulate the out-of-equilibrium electron dynamics induced by the interaction of ultrashort laser pulses in condensed-matter systems. Our approach is…
We study the mapping between time-dependent densities and potentials for noninteracting electronic systems on lattices. As discovered recently by Baer [J. Chem. Phys. 128, 044103 (2008)], there exist well-behaved time-dependent density…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation. The block scheme handles automatically the very different character of sigma and pi…
We extend a microscopic theory of polarization and magnetization to include the spin degree of freedom of the electrons, introducing a general spin orbit coupling and Zeeman interaction term in the Hamiltonian. At finite frequencies and…
In this work we explore the potential of implementing an optical quantum optimizer using non-linear optics, specifically using sum-frequency generation and/or two photon absorption. This proposal uses Zeno effects to enforce independence…
Using a nonequilibrium implementation of the Lanczos-based exact diagonalisation technique we study the possibility of the light-induced superconducting phase coherence in a solid state system after an ultrafast optical excitation. In…
We present the applications of nonlinear local harmonic analysis methods to the modelling of beam-beam interaction. Our approach is based on methods provided the possibility to work with dynamical beam localization in phase space. The…
We present an experimental and computational study of the nonlinear optical response of conduction electrons to intense terahertz (THz) electric field. Our observations (saturable absorption and an amplitude-dependent group refractive…
We derive a general formula for the non-Markovian fluorescence spectrum of a multi-level system interacting with a bosonic environment. To this end, we apply linear-response theory to describe the dynamics of a detector monitoring the…
A new paradigm for large-scale spectrum occupancy learning based on long short-term memory (LSTM) recurrent neural networks is proposed. Studies have shown that spectrum usage is a highly correlated time series. Moreover, there is a…
We report on a general method for the calculation of the frequency-dependent optical response of clusters based upon time-dependent density functional theory (TDDFT). The implementation is done using explicit propagation in the time domain…
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…
A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham…