Related papers: An Efficient and Accurate Grid Method for Solving …
Obtaining accurate solutions to the Schr\"odinger equation is the key challenge in computational quantum chemistry. Deep-learning-based Variational Monte Carlo (DL-VMC) has recently outperformed conventional approaches in terms of accuracy,…
Employing the phase-space representation of second order ordinary differential equations we developed a method to find the eigenvalues and eigenfunctions of the 1-dimensional time independent Schr\"odinger equation for quantum model…
In this paper we motivate, formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction. They consist in approximating the N-particle Schrodinger wavefunction…
Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…
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 develop a quantum algorithm for solving high-dimensional time-fractional heat equations. By applying the dimension extension technique from [FKW23], the $d+1$-dimensional time-fractional equation is reformulated as a local partial…
An ab initio, three-dimensional quantum mechanical calculation has been performed for the time-evolution of continuum electrons in the fields of moving charges. Here the essential singularity associated with the diverging phase factor in…
Quantum computers have long been expected to efficiently solve complex classical differential equations. Most digital, fault-tolerant approaches use Carleman linearization to map nonlinear systems to linear ones and then apply quantum…
Strong-field ionization and rescattering beyond the long-wavelength limit of the dipole approximation is studied with elliptically polarized mid-IR pulses. We have measured the full three-dimensional photoelectron momentum distributions (3D…
A variationally improved Sturmian approximation for solving time-independent Schr\"odinger equation is developed. This approximation is used to obtain the energy levels of a quartic anharmonic oscillator, a quartic potential, and a Gaussian…
We show that the method of splitting the operator ${\rm e}^{\epsilon(T+V)}$ to fourth order with purely positive coefficients produces excellent algorithms for solving the time-dependent Schr\"odinger equation. These algorithms require…
We examine the performance of various time propagation schemes using a one-dimensional model of the hydrogen atom. In this model the exact Coulomb potential is replaced by a soft-core interaction. The model has been shown to be a reasonable…
A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and…
The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We analyse a nonlinear Schr\"odinger equation for the time-evolution of the wave function of an electron beam, interacting selfconsistently through a Hartree-Fock nonlinearity and through the repulsive Coulomb interaction of an atomic…
We consider the extended Korteweg-de Vries (eKdV) equation as a model for long moderately nonlinear surface water waves. In the slow time formulation this equation generates fast propagating resonant radiation due to the non-convexity of…
We describe an implicit general relativistic hydrodynamics code. The evolution equations are formulated in comoving coordinates. A conservative finite differencing of the Einstein equations is outlined, and artificial viscosity and…
An alternative method is proposed for deriving the time dependent Schroedinger equation from the pictures of wave and matrix mechanics. The derivation is of a mixed classical quantum character, since time is treated as a classical variable,…
We present an efficient method for preparing the initial state required by the eigenvalue approximation quantum algorithm of Abrams and Lloyd. Our method can be applied when solving continuous Hermitian eigenproblems, e.g., the Schroedinger…