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The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
Molecular dynamics facilitates the simulation of a complex system to be analyzed at molecular and atomic levels. Simulations can last a long period of time, even months. Due to this cause the graphics processing units (GPUs) and multi-core…
Computer aided engineering of multi-time-scale plasma systems which exhibit a quasi-steady state solution are challenging due to the large number of time steps required to reach convergence. Machine learning techniques combined with…
This study addresses the challenge of simulating realistic particle systems by proposing a novel particle decomposition scheme that improves the parallel performance of surface resolved particle simulations. Realistic particle systems often…
We introduce a novel concept, the minimal molecular surface (MMS), as a new paradigm for the theoretical modeling of biomolecule-solvent interfaces. When a less polar macromolecule is immersed in a polar environment, the surface free energy…
The study of the underlying physics of soft flowing materials depends heavily on numerical simulations, due to the complex structure of the governing equations reflecting the competition of concurrent mechanisms acting at widely disparate…
Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
Plasma wakefield acceleration is a groundbreaking technique for accelerating particles, capable of sustaining gigavolt-per-meter accelerating fields. Understanding the physical mechanisms governing the recovery of plasma accelerating…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
We discuss the fundamentals of the implicit moment method for Particle In Cell (PIC) simulation as presently implemented in the CELESTE3D code. We present the method in its fully electromagnetic and fully kinetic version. The application of…
Strongly-correlated quantum many-body systems exhibits a variety of exotic phases with long-range quantum correlations, such as spin liquids and supersolids. Despite the rapid increase in computational power of modern computers, the…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
Diffusion-mediated surface phenomena are crucial for human life and industry, with examples ranging from oxygen capture by lung alveolar surface to heterogeneous catalysis, gene regulation, membrane permeation and filtration processes.…
Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Recent advances in quantum technologies and related experiments have created a need for highly accurate, versatile, and computationally efficient simulation techniques for the dynamics of open quantum systems. Long-lived correlation effects…
The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of…
Differentiable simulators continue to push the state of the art across a range of domains including computational physics, robotics, and machine learning. Their main value is the ability to compute gradients of physical processes, which…
Drift-diffusion plasma fluid models are commonly used to simulate electric discharges. Such models can computationally be very efficient if they are combined with explicit time integration. This paper deals with two issues that often arise…