Related papers: Laser-induced electron localization in H$_2^+$: Mi…
High-harmonic generation (HHG) spectrum from a LiH molecule induced by an intense laser pulse is computed and analyzed with potential energy surfaces for electron motion (ePES) constructed from a model of localized electron wave packets…
We investigate the impact of dissipation on the energy balance in the electron dynamics of metal clusters excited by strong electro-magnetic pulses. The dynamics is described theoretically by Time-Dependent Density-Functional Theory (TDDFT)…
Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and photophysical processes. We argue that, for polyatomic…
We investigate the ultrafast electron dynamics of a model of a wide-bandgap material with inner, valence, and conduction bands excited by an intense few-femtosecond pump and monitored by a delayed attosecond extreme-ultraviolet probe pulse.…
Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only…
While surface-hopping has emerged as a powerful method to simulate non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its…
The dissociative ionization of $H_2^+$ in a linearly polarized, 400 nm laser pulse is simulated by solving a three-particle time-dependent Schr\"odinger equation in full dimensionality without using any data from quantum chemistry…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
The intensity-dependent resonance-like enhancement phenomenon in high-order above-threshold ionization spectrum is a typical quantum effect for atoms or molecules in the intense laser field, which has not been well understood. The…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…
Dynamical response functions are fundamental quantities to describe the excited-state properties in quantum many-body systems. Quantum algorithms have been proposed to evaluate these quantities by means of quantum phase estimation (QPE),…
Time-dependent density functional theory is implemented in an all electron solid-state code for the case of fully non-collinear spins. We use this to study laser induced demagnetization in Fe, Co and Ni. It is shown that this…
We analyze new possible applications of the trapping mechanism of sufficiently slow-speed particles by an electromagnetic potential well deepening with time (up to a certain limit) which was recently established by author from basic…
This paper concerns the theory of non-recollisional ionization or detachment of atoms or ions by intense few-cycle pulses. It is shown that in certain conditions of pulse duration, peak intensity and carrier-envelope phase, the ionization…
The EHP and the MCAP provide new rigorous weak variational formalism for a broad range of initial boundary value problems in mathematical physics and mechanics. Both approaches utilize the mixed formulation and lead to the development of…
Twisted electron-impact single ionization ((e,2e) process) of water molecule is theoretically studied in the presence of an external laser field. Calculations have been performed in the framework of the first Born approximation in coplanar…
We show that the pumping current is a convenient parameter for manipulating the temporal Localized Structures (LSs), also called localized pulses, found in passively mode-locked Vertical-Cavity Surface-Emitting Lasers. While short…
In this work, we study the dynamics of complex systems with time-dependent transition rates, focusing on $p$-adic analysis in modeling such systems. Starting from the master equation that governs the stochastic dynamics of a system with a…
Implicit particle-in-cell codes offer advantages over their explicit counterparts in that they suffer weaker stability constraints on the need to resolve the higher frequency modes of the system. This feature may prove particularly valuable…