Related papers: SALMON: Scalable Ab-initio Light-Matter simulator …
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…
This work models the propagation of an optical pulse in a 4-level atomic system in the electromagnetic induced transparency regime. By demonstrating that linear and nonlinear optical properties can be externally controlled and tailored by a…
We propose a solid-state nuclear spin quantum computer based on application of scanning tunneling microscopy (STM) and well-developed silicon technology. It requires the measurement of tunneling current modulation caused by the Larmor…
Aimed at the simulation, design, and interpretation of advanced pulse experiments crossing the boundaries between nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR), including the rapidly emerging, hybrid discipline…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dependent electronic wave packet is represented as a linear…
The software package DIALECT is introduced, which provides the capability of calculating excited-state properties and nonadiabatic dynamics of large molecular systems and can be applied to simulate energy and charge-transfer processes in…
Photons are elementary particles of light in quantum mechanics, whose dynamics can be difficult to gain detailed insights, especially in complex systems. Simulation is a promising tool to resolve this issue, but it must address the curse of…
A major challenge in light-matter simulations is bridging the disparate time and length scales of electrodynamics and molecular dynamics. Current computational approaches often rely on heuristic approximations of either the electromagnetic…
An open-source, Python-based Temporal Analysis of Products (TAP) reactor simulation and processing program is introduced. TAPsolver utilizes algorithmic differentiation for the calculation of highly accurate derivatives, which are used to…
Photoluminescence Quenching Simulator (PLQ-Sim) is a user-friendly software to study the photoexcited state dynamics at the interface between two organic semiconductors forming a blend: an electron donor (D), and an electron acceptor (A).…
The simulation of quantum processes is a key goal for the grand programme aiming at grounding quantum technologies as the way to explore complex phenomena that are inaccessible through standard, classical calculators. Some interesting steps…
Trapped atomic ions are among the most advanced platforms for quantum simulation, computation, and metrology, offering long coherence times and precise, individual control over both internal and motional degrees of freedom. In this review,…
We present SOLARPROP, a tool to compute the influence of charge-sign dependent solar modulation for cosmic ray spectra. SOLARPROP is able to use the output of popular tools like GALPROP or DRAGON and offers the possibility to embed new…
Realistic simulations of experiments at large scale photon facilities, such as optical laser laboratories, synchrotrons, and free electron lasers, are of vital importance for the successful preparation, execution, and analysis of these…
Solitons are self-sustained wavepackets that occur in many physical systems. Their recent demonstration in optical microresonators has provided a new platform for study of nonlinear optical physics with practical implications for…
We present a novel scheme for modelling quantum plasmas in the warm dense matter (WDM) regime via a hybrid smoothed particle hydrodynamic - molecular dynamic treatment, here referred to as 'Bohm SPH'. This treatment is founded upon Bohm's…