Related papers: Time-dependent complete-active-space self-consiste…
In this work, two approaches for simulating X-ray absorption (XA) spectra with the complete active space self-consistent field (CASSCF) linear response (LR) method are introduced. The first approach employs the well-known core-valence…
We present theoretical studies of above threshold ionization (ATI) produced by spatially inhomogeneous fields. This kind of field appears as a result of the illumination of plasmonic nanostructures and metal nanoparticles with a short laser…
General positivity constraints linking various powers of observables in energy eigenstates can be used to sharply locate acceptable regions for the energy eigenvalues, provided that efficient recursive methods are available to calculate the…
The use of bichromatic counter-rotating laser field is known to generate high-order harmonics with non-zero ellipticity. By combining such laser field with a plasmonic-enhanced spatially inhomogeneous field, we propose a way to influence…
The high-order harmonic spectrum generated in two-color intense laser field under certain conditions has a pronounced maximum caused by the so called spectral caustic. Using a numerical solution of the 3D time-dependent Schr\"odinger…
High-field terahertz (THz) pulse generation is investigated through the interaction of an intense single-color CO2 laser pulse with helium (He) gas targets. Employing multi-dimensional Particle-In-Cell (PIC) simulations, this study reveals…
We investigate the generation of even and odd harmonics using an intense laser and a weak second harmonic field. Our theoretical approach is based on solving the saddle-point equations within the Strong Field Approximation. The phase of the…
We describe a version of an algorithm for evolving self-gravitating collections of particles that should be nearly ideal for parallel architectures. Our method is derived from the ``self-consistent field'' (SCF) approach suggested…
We present the fully general time-dependent multiconfiguration self-consistent-field method to describe the dynamics of a system consisting of arbitrary different kinds and numbers of interacting fermions and bosons. The total wave function…
We present an efficient and accurate grid method for solving the time-dependent Schr\"{o}dinger equation of atomic systems interacting with intense laser pulses. As usual, the angular part of the wave function is expanded in terms of…
Strongly laser-driven semiconductor crystals offer substantial advantages for the study of many-body physics and ultrafast optoelectronics via the high harmonic generation process. While this phenomenon has been employed to investigate the…
We study the generation of terahertz radiation from atoms and molecules driven by an ultrashort fundamental laser and its second harmonic field by solving time-dependent Schr\"odinger equation (TDSE). The comparisons between one-, two-, and…
Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules and solids. However, it is important for reproducibility and…
The computation of excited states within the Complete Active Space Self-Consistent Field (CASSCF) framework remains a significant challenge in quantum chemistry, both theoretically and algorithmically. In this work, we extend the K\"ahler…
We propose schemes to design and control a time-dependent decoherence-free subspace (DFS) in a dissipative atom-cavity system. These schemes use atoms with three internal energy levels, which allows for the DFS to be multi-dimensional--a…
High-harmonic generation is a sensitive all-optical probe of symmetry and electron dynamics in solids. Here, we use first-principles time-dependent density functional theory (TDDFT) to study high-harmonic generation in T$_d$-WTe$_2$, a…
We find the atomic response to the intense femtosecond laser pulse via solving numerically the three-dimensional non-stationary Schr\"odinger equation (TDSE) for a model atom and calculating its dipole moment. For weak quasi-static fields,…
The time-dependent Hartree-Fock (TDHF) method is an approach to simulate the mean field dynamics of electrons within the assumption that the electrons move independently in their self-consistent average field and within the space of single…
An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…
We present a channel-resolved interpretation of laser-driven Coulomb explosion of the HCl dimer from an ensemble of trajectories. Three dominant outcomes are identified: a minor three-body channel and two four-body channels (sequential and…