Related papers: Time-dependent complete-active-space self-consiste…
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…
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…
High-harmonic generation by a laser-driven solid slab is simulated using time-dependent density functional theory. Multiple harmonic plateaus up to very high harmonic orders are observed already at surprisingly low field strengths. The full…
We study high order harmonics generation (HHG) in crystalline silicon and diamond subjected to near and mid-infrared laser pulses. We employ time-dependent density functional theory and solve the time-dependent Kohn-Sham equation in the…
The selection rules of high harmonic generation (HHG) are investigated using three-dimensional time-dependent density functional theory (TDDFT). From the harmonic spectra obtained with various real molecules and different forms of laser…
Ultrashort laser pulses on the attosecond timescale are typically achieved via high-order harmonic generation (HHG), a nonlinear process in which atoms interact with intense light fields to emit a broad spectrum of harmonics. HHG is…
We explore the roles of electronic band structure and Coulomb interactions in solid-state HHG by studying the optical response of linear atomic chains and carbon nanotubes to intense ultrashort pulses. Specifically, we simulate electron…
High harmonic generation (HHG) is an established means of producing coherent, short wavelength, ultrafast pulses from a compact set-up. Table-top high-harmonic sources are increasingly being used to image physical and biological systems…
We present theoretical investigations of high-order harmonic generation (HHG) resulting from the interaction of noble gases with localized surface plasmons. These plasmonic fields are produced when a metal nanoparticle is subject to a…
We investigate the feasibility of using high-harmonic generation (HHG) as a complementary probe of tunneling delay in strong-field ionization. By combining time--frequency analysis of HHG spectra obtained from full time-dependent…
A mixed quantum-classical approach is introduced which allows the dynamical response of molecules driven far from equilibrium to be modeled. This method is applied to the interaction of molecules with intense, short-duration laser pulses.…
The generation of harmonics by atoms interacting with two circularly polarized and frequency related laser fields is addressed through ab initio numerical simulations. A detailed charaterization of a few specific harmonics is given. In…
In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecular orbitals for mutually orthogonal multiconfigurational…
The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wave function fragments. Correlation between fragments is then…
We present a variational augmentation procedure to optimize the exponents of Gaussian continuum basis sets for simulating strong-field laser ionization phenomena such as higher harmonic generation (HHG) in atoms and ions using the…
We present an implementation of coupled-perturbed complete active space self-consistent field (CP-CASSCF) theory for the computation of nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals and Cholesky decomposed…
We introduce a new computational approach for femtosecond pulse propagation in the transparency region of gases that permits full resolution in three space dimensions plus time while fully incorporating quantum coherent effects such as…
We present a numerical implementation of the gauge-invariant time-dependent configuration interaction singles (TDCIS) method [Appl. Sci. 8, 433 (2018)] for three-dimensional atoms. In our implementation, orbital-like quantity called channel…
We develop a stochastic approach to time-dependent DFT with optimally-tuned range-separated hybrids containing non-local exchange, for calculating optical spectra. The attractive electron-hole interaction, which leads to the formation of…
The below-threshold harmonic generation in the multiphoton ionization regime for a helium atom driven by the elliptically polarized laser field is studied numerically within the framework of two-dimensional (2D) and three-dimensional (3D)…