Related papers: Hybrid basis and multi-center grid method for stro…
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 time-dependent variational principle is used to optimize the linear and nonlinear parameters of Gaussian basis functions to solve the time-dependent Schrodinger equation in 1 and 3 dimensions for a one-body soft Coulomb potential in a…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
A clear understanding of the mechanisms that control the electron dynamics in strong laser field is still a challenge that requires to be interpreted by advanced theory. Development of accurate theoretical and computational methods, able to…
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…
We present the hybrid anti-symmetrized coupled channels method for the calculation of fully differential photo-electron spectra of multi-electron atoms and small molecules interacting with strong laser fields. The method unites quantum…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
A challenge in modeling time-dependent strong-field processes such as high-harmonic generation for many-body systems, is how to effectively represent the electronic continuum. We apply Rothe's method to the time-dependent Hartree-Fock…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
Hybrid particle-field molecular dynamics is a molecular simulation strategy wherein particles couple to a density field instead of through ordinary pair potentials. Traditionally considered a mean-field theory, a momentum and…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
We report a three-dimensional numerical implementation of multiconfiguration time-dependent Hartree-Fock (MCTDHF) based on a multi-resolution Cartesian grid, with no need to assume any symmetry of molecular structure. We successfully…
We have developed a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit efficient calculations on ill-conditioned systems with long…
We develop a hybrid oscillator-qubit processor framework for quantum simulation of strongly correlated fermions and bosons that avoids the boson-to-qubit mapping overhead encountered in qubit hardware. This framework gives exact…
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all…
An algorithm for simulating self-gravitating cosmological astrophysical fluids is presented. The advantages include a large dynamic range, parallelizability, high resolution per grid element and fast execution speed. The code is based on a…
High-intensity laser plasma interactions create complex computational problems because they involve both fluid and kinetic regimes, which need models that maintain physical precision while keeping computational speed. The research…
First quantized, grid-based methods for chemistry modelling are a natural and elegant fit for quantum computers. However, it is infeasible to use today's quantum prototypes to explore the power of this approach, because it requires a…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
The full-dimensional time-dependent Schrodinger equation for the electronic dynamics of single-electron systems in intense external fields is solved directly using a discrete method. Our approach combines the finite-difference and Lagrange…