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LAMMPS is a widely popular classical Molecular Dynamics package. It was designed for materials modeling but it is well prepared for simulations in Soft Matter. The use packages like LAMMPS has advantages and disadvantages. The main…
The Qprop package is presented. Qprop has been developed to study laser-atom interaction in the nonperturbative regime where nonlinear phenomena such as above-threshold ionization, high order harmonic generation, and dynamic stabilization…
SolarDesign (https://solardesign.cn/) is an online photovoltaic device simulation and design platform that provides engineering modeling analysis for crystalline silicon solar cells, as well as emerging high-efficiency solar cells such as…
-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…
Simulation of the interaction of light with matter, including at the few-photon level, is important for understanding the optical and optoelectronic properties of materials, and for modeling next-generation non-linear spectroscopies that…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Quantum simulation aims to recreate complex many-body phenomena in controlled environments, offering insights into dynamics that are otherwise difficult to model. Existing platforms, however, are often complex and costly to scale, typically…
Nonlinear optics is essential for many recent photonic technologies. Here, we introduce a novel multi-scale approach to simulate the nonlinear optical response of molecular nanomaterials combining ab initio quantum-chemical and classical…
We present the Seismic Laboratory for Imaging and Modeling/Monitoring (SLIM) open-source software framework for computational geophysics and, more generally, inverse problems involving the wave-equation (e.g., seismic and medical…
Water scarcity is a reality in our world, and scenarios predicted by leading scientists in this area indicate that it will worsen in the next decades. However, new technologies based in low-cost seawater desalination can prevent the worst…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
The programs described in this article and distributed with it aim (1) at integrating the optical Bloch equations governing the time evolution of the density matrix representing the quantum state of an atomic system driven by laser or…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
Matter-RADiation interaction SIMulation (MRADSIM) is an innovative modular software toolkit developed to simulate the effects of radiation on electronic components, human beings and various materials. It incorporates innovative features…
It is known that both linear and nonlinear optical phenomena can be produced when the plasmon in metallic nanostructures are excited by the external electromagnetic waves. In this work, a coupled system of Maxwell equations and a gas…
Direct studies of intense laser-solid interactions is still of great challenges, because of the many coupled physical mechanisms, such as direct laser heating, ionization dynamics, collision among charged particles, and electrostatic or…
Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In catalytic systems comprised of complex…
Plasmonic devices, fundamental to modern nanophotonics, exploit resonant interactions between light and free electrons in metals to achieve enhanced light trapping and electromagnetic field confinement. However, modeling their complex,…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission…
Soliton molecules (SMs) are fundamentally important modes in nonlinear optical systems. It is a challenge to experimentally produce SMs with a required temporal separation in mode-locked fiber lasers. Here, we propose and realize an…