Related papers: Simulating strong-field electron-hole dynamics in …
The accurate prediction of singlet and triplet excitation energies is of significant fundamental interest and is critical for many applications. An area of intense research, most calculations of singlet and triplet energies use…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
Processes involving ultrafast laser driven electron-phonon dynamics play a fundamental role in the response of quantum systems in a growing number of situations of interest, as evidenced by phenomena such as strongly driven phase…
Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT studies rely on adiabatic local or semi-local approximations,…
The time-dependent density functional theory (TDDFT) is the leading computationally feasible theory to treat excitations by strong electromagnetic fields. Here the theory is applied to coherent optical phonon generation produced by intense…
Phase and time delays of atomic above-threshold ionization are usually experimentally explored by the reconstruction of attosecond harmonic beating by interference of two-photon transitions (RABBIT) technique. Theoretical studies of RABBIT…
The ultrafast nonadiabatic internal conversion in azomethane is explored by the on-the-fly trajectory surface-hopping simulations of photoinduced dynamics and femtosecond transient absorption (TA) pump-probe (PP) spectra at three…
In time-resolved pump-probe vibrational spectroscopy the internal stretch mode of polar molecules is utilized as a key observable to characterize the ultrafast dynamics of adsorbates on surfaces. The adsorbates non-adiabatic intermode…
Extreme-ultraviolet pulses can propagate through ionised solid-density targets, unlike optical pulses and, thus, have the potential to probe the interior of such plasmas on sub-femtosecond timescales. We present a synthetic diagnostic…
We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination coefficients of atomic orbitals. In real-time TDDFT, the electronic wavefunctions of a…
We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…
Attosecond time-resolution experiments using noncollinear interferometers require precise and active control of the optical delay to prevent instabilities - including both slow drifts and rapid vibrations - that can obscure the time…
Ultrashort electron pulses with a high average current provide a powerful means of enhancing time-resolved imaging and photon generation. In this study, we report the attosecond shaping of sub-relativistic electron beams using membranes in…
Understanding, optimizing, and controlling the optical absorption process, exciton gemination, and electron-hole separation and conduction in low dimensional systems is a fundamental problem in materials science. However, robust and…
A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function approach. The time-dependent formulation builds on the…
The term two-dimensional coherent spectroscopy (2DCS) usually refers to experimental setups where a coherently generated electric field in a sample is recorded over many runs as a function of two time variables: the delay $\tau$ between two…
We theoretically investigate a relation between the crystalline symmetry and the transient modulation of optical properties of crystalline dielectrics in pump-probe measurements using intense pump and attosecond probe fields. When the…
Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field…
Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density functional theory (rt-TDDFT) calculations with hybrid…
Development of ultrafast lasers and non-linear optical techniques over the last two decades provides tools to access real-time dynamics of low energy excitations in superconductors. For example, time-resolved THz spectroscopy and time- and…