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We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it…
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…
The time-dependent complete-active-space self-consistent-field (TD-CASSCF) method for the description of multielectron dynamics in intense laser fields is presented, and a comprehensive description of the method is given. It introduces the…
We study the suppression of reflections in the numerical simulation of the time-dependent Schr\"odinger equation for strong-field problems on a grid using exterior complex scaling (ECS) as absorbing boundary condition. It is shown that the…
We present a numerical implementation of the time-dependent surface flux (tSURFF) method [New J. Phys. 14, 013021 (2012)], an efficient computational scheme to extract photoelectron energy spectra, to the time-dependent multiconfiguration…
We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
Radiation symmetry evaluation is critical to the laser driven Inertial Confinement Fusion (ICF), which is usually done by solving a view-factor equation model. The model is nonlinear, and the number of equations can be very large when the…
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FCI) method to incrementally approximate electronic structures…
It is shown that exterior complex scaling provides for complete absorption of outgoing flux in numerical solutions of the time-dependent Schr\"odinger equation with strong infrared fields. This is demonstrated by computing high harmonic…
Bichromatic extreme-ultraviolet pulses from a seeded free-electron laser enable us to measure photoelectron angular distribution (PAD) as a function of the relative phase between the different wavelength components. The time-dependent…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
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 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 review time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method and time-dependent optimized coupled-cluster (TD-OCC) method for first-principles simulations of high-field phenomena such as tunneling ionization and…
The time-dependent restricted-active-space self-consistent-field singles (TD-RASSCF-S) method is presented for investigating TD many-electron dynamics in atoms and molecules. Adopting the SCF notion from the muticonfigurational TD…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
The time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple active space model is proposed (TD-ORMAS) for multielectron dynamics in intense laser fields. Extending the previously proposed…
An Integral Equation (IE) based field solver to compute the scattered fields from spatially dispersive metasurfaces is proposed and numerically confirmed using various examples involving physical unit cells. The work is a continuation of…
Aiming at efficient numerical treatment of tunneling ionization of atoms and molecules by mid-infrared (IR) lasers, exterior time scaling (ETS) theory is formulated as a generalization of the time-scaled coordinate approach. The key idea of…