Related papers: Hybrid basis and multi-center grid method for stro…
Cosmological field-level inference requires differentiable forward models that solve the challenging dynamics of gas and dark matter under hydrodynamics and gravity. We propose a hybrid approach where gravitational forces are computed using…
In this contribution, we present the StaggerGrid, a collaborative project for the construction of a comprehensive grid of time-dependent, three-dimensional (3D), hydrodynamic model atmospheres of solar- and late-type stars with different…
We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…
An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…
Ultrafast real-time dynamics are critical for understanding a broad range of physical processes. Real-time time-dependent density functional theory (rt-TDDFT) has emerged as a powerful computational tool for simulating these dynamics,…
This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization…
The paper describes an explicit multi-dimensional numerical scheme for Special Relativistic Two-Fluid Magnetohydrodynamics of electron-positron plasma and a suit of test problems. The scheme utilizes Cartesian grid and the third order WENO…
The effective Hamiltonian method is a powerful tool for simulating large-scale systems across a wide range of temperatures. However, previous methods for constructing effective Hamiltonian models suffer from key limitations: some require to…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
High-order harmonic generation (HHG) results from strong-field laser matter interaction and it is one of the main processes that are used to extract electron structural and dynamical information about the atomic or molecular targets with…
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
This work describes a new 1D hybrid approach for modeling atmospheric pressure discharges featuring complex chemistry. In this approach electrons are described fully kinetically using Particle-In-Cell/Monte-Carlo (PIC/MCC) scheme, whereas…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
As the simplest atomic system, the hydrogen atom plays a key benchmarking role in laser and quantum physics. Atomic hydrogen is a widely used atomic test system for theoretical calculations of strong-field ionization, since approximate…
We present a new implementation of the hybrid antisymmetrized Coupled Channels (haCC) method in the framework of the tRecX [A. Scrinzi, Comp. Phys. Comm., 270:108146, 2022.]. The method represents atomic and molecular multi-electron…
We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron…
A model for the simulation of ensembles of laser-driven Rydberg-Rydberg interacting multi-level atoms is discussed. Our hybrid approach combines an exact two-body treatment of nearby atom pairs with an effective approximate treatment for…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…