Related papers: A combined R-matrix eigenstate basis set and finit…
In this paper, we propose a numerical method to approximate the solution of the time-dependent Schr\"odinger equation with periodic boundary condition in a high-dimensional setting. We discretize space by using the Fourier pseudo-spectral…
The time-dependent Schrodinger equation (TDSE) is usually treated in real space in the textbook. However, it makes the numerical simulations of strong-field processes difficult due to the wide dispersion and fast oscillation of the electron…
We present a detailed analysis of the time scaled coordinate approach and its implementation for solving the time-dependent Schr\"odinger equation describing the interaction of atoms or molecules with radiation pulses. We investigate and…
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…
TRecX is a C++ code for solving generalized inhomogeneous time-dependent Schr\"odinger-type equations $id\Psi/dt = H[t,\Psi] + \Phi$ in arbitrary dimensions and in a variety of coordinate systems. The operator $H[t,\Psi]$ may have simple…
A propagation method for time-dependent Schr\"odinger equations with an explicitly time-dependent Hamiltonian is developed where time ordering is achieved iteratively. The explicit time-dependence of the time-dependent Schr\"odinger…
A general method for numerical computation of the thermal density matrix of a single-particle quantum system is presented. The Schrodinger equation in imaginary time tau is solved numerically by the finite difference time domain (FDTD)…
A transient Mie-like solution for acoustic scattering from a spherical object is derived within a mesh-free and singularity-free Time Domain Integral Equation (TDIE) framework for the sound-soft, sound-rigid and penetrable cases. The method…
An FFT-based algorithm is developed to simulate the propagation of elastic waves in heterogeneous $d$-dimensional rectangular shape domains. The method allows one to prescribe the displacement as a function of time in a subregion of the…
We apply the ultraspherical spectral method to solving time-dependent PDEs by proposing two approaches to discretization based on the method of lines and show that these approaches produce approximately same results. We analyze the…
We present a space-time multigrid method based on tensor-product space-time finite element discretizations. The method is facilitated by the matrix-free capabilities of the {\ttfamily deal.II} library. It addresses both high-order…
Electron-molecule collisions play a central role in both natural processes and modern technological applications, particularly in plasma processing. Conventional computational strategies such as the R-matrix method have been widely adopted…
Emerging tensor network techniques for solutions of Partial Differential Equations (PDEs), known for their ability to break the curse of dimensionality, deliver new mathematical methods for ultrafast numerical solutions of high-dimensional…
A fast and stable numerical method is formulated to compute the time evolution of a wave function in a magnetic field by solving the time-dependent Schroedinger equation. This computational method is based on the finite element method in…
The time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method is formulated based on the TD variational principle. In analogy with the configuration-interaction singles (CIS), singles-and-doubles (CISD),…
One route to numerically propagating quantum systems is time-dependent density functional theory (TDDFT). The application of TDDFT to a particular system's time evolution is predicated on $V$-representability which we have analyzed in a…
We present the formalism of Time-dependent Exchange Perturbation Theory (TDEPT) built to all orders of perturbation, for the arbitrary time dependency of perturbation. The theory takes into account the rearrangement of electrons among…
One of the most accurate methods for solving the time-dependent Schr\"{o}dinger equation uses a combination of the dynamic Fourier method with the split-operator algorithm on a tensor-product grid. To reduce the number of required grid…
With growing demand for time-domain simulations of correlated many-body systems, the development of efficient and stable integration schemes for the time-dependent Schr\"odinger equation is of keen interest in modern electronic structure…
When solving the time-dependent radiative transport equation (RTE), implicit time discretization is often employed for its robustness and stability. This results in a sequence of steady-state RTEs with identical cross-sections but varying…