Related papers: Exploring the attosecond laser-driven electron dyn…
We analyze the two-dimensional momentum distribution of electrons ionized by few-cycle laser pulses in the transition regime from multiphoton absorption to tunneling by solving the time-dependent Schr\"odinger equation and by a…
We present the extension of the time-dependent configuration interaction singles (TDCIS) method to the computation of the electron kinetic-energy spectrum in photoionization processes. Especially for strong and long ionizing light pulses…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
In this work, we investigate the capability of known quantum-computing algorithms for fault-tolerant quantum computing to simulate the laser-driven electron dynamics in small molecules such as lithium hydride. These computations are…
Recently two emerging areas of research, attosecond and nanoscale physics, have started to come together. Attosecond physics deals with phenomena occurring when ultrashort laser pulses, with duration on the femto- and sub-femtosecond time…
In this paper, we focus on the numerical simulation of phase separation about macromolecule microsphere composite (MMC) hydrogel. The model equation is based on Time-Dependent Ginzburg-Landau (TDGL) equation with reticular free energy. We…
The dynamics of the electron impact multiphoton ionization of a hydrogen atom in the presence of an intense laser field has been studied theoretically, with a view to comparing (qualitatively) the results with the recent kinematically…
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…
Linear response time dependent density functional theory (TDDFT), which builds upon configuration interaction singles (CIS) and TD-Hartree-Fock (TDHF), is the most widely used class of excited state quantum chemistry methods and is often…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
A new upscaling procedure that provides 1D representations of 2D mixing-limited reactive transport systems is developed and applied. A key complication with upscaled models in this setting is that the procedure must differentiate between…
The last decade has witnessed a rapid advancement in laser technology, enabling the direct monitoring and control of electronic motion on its natural attosecond to sub-femtosecond timescales. Ultrafast processes are conventionally studied…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
We calculate the high-harmonic generation (HHG) spectra, strong-field ionization, and time-dependent dipole-moment of Ne using explicitly time-dependent optimized second-order many-body perturbation method (TD-OMP2) where both orbitals and…
We report successful implementation of the time-dependent second-order many-body perturbation theory using optimized orthonormal orbital functions called time-dependent optimized second-order many-body perturbation theory [TD-OMP2] to reach…
We present the numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A, 88, 023402 (2013)] for atoms driven by a strong linearly polarized laser pulse. The present…
Recent developments in high-power ultrafast optical technology and emerging theoretical frameworks in strong-field quantum electrodynamics (SF-QED) are unveiling nuanced differentiations between the semi-classical and full quantum…
In a previous publication [J. Chem. Phys., 161, 044105 (2024)], it has been shown that Rothe's method can be used to solve the time-dependent Schr\"odinger equation (TDSE) for the hydrogen atom in a strong laser field using time-dependent…