Related papers: i-PI: A Python interface for ab initio path integr…
Modern coding agents integrated into IDEs orchestrate powerful tools and high-privilege system access, creating a high-stakes attack surface. Prior work on Indirect Prompt Injection (IPI) is mainly query-specific, requiring particular user…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
Compound AI applications, which compose calls to ML models using a general-purpose programming language like Python, are widely used for a variety of user-facing tasks, from software engineering to enterprise automation, making their…
The immersed boundary method (IB) is an elegant way to fully couple the motion of a fluid and deformations of an immersed elastic structure. In that vein, the IB2d software allows for expedited explorations of fluid-structure interaction…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
Particle-in-cell codes are the most widely used simulation tools for kinetic studies of ultra-intense laser-plasma interactions. Using the motion of a single electron in a plane electromagnetic wave as a benchmark problem, we show…
Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics (PAMD) method that takes advantage of…
A novel method for simulating the statistical mechanics of molecular systems in which both nuclear and electronic degrees of freedom are treated quantum mechanically is presented. The scheme combines a path integral description of the…
Magpy is a C++ accelerated Python package for modelling and simulating the magnetic dynamics of nano-sized particles. Nanoparticles are modelled as a system of three-dimensional macrospins and simulated with a set of coupled stochastic…
This paper introduces CAAI, a novel cognitive architecture for artificial intelligence in cyber-physical production systems. The goal of the architecture is to reduce the implementation effort for the usage of artificial intelligence…
Particle-in-Cell (PIC) codes are a popular tool to model laser-plasma interactions. Many different PIC codes already exist, and many new PIC codes are being developed constantly. It is therefore important to compare different PIC codes to…
GEANT4 is a particle physics simulation tool used to develop and optimize radiation detectors. While C++ based examples exist, Python's growing popularity necessitates the development of a more accessible Python bindings interface. This…
A comprehensive microscopic understanding of ambient liquid water is a major challenge for $ab$ $initio$ simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES)…
Quantum chemical simulations can be greatly accelerated by constructing machine learning potentials, which is often done using active learning (AL). The usefulness of the constructed potentials is often limited by the high effort required…
In this manuscript, which is to appear in the proceedings of the conference "MathemAmplitude 2019" in Padova, Italy, we provide an overview of the module intersection method for the the integration-by-parts (IBP) reduction of multi-loop…
In this article we describe how we successfully incorporated data analysis in Python in a first-year laboratory course without significantly altering the course structure and without overburdening students. We show how we created and used…
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio…
We introduce an algebro-geometrically motived integration-by-parts (IBP) reduction method for multi-loop and multi-scale Feynman integrals, using a framework for massively parallel computations in computer algebra. This framework combines…
While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims…
The Institute of Physics New Quantum Curriculum (quantumphysics.iop.org) consists of online texts and interactive simulations with accompanying activities for an introductory course in quantum mechanics starting from two-level systems.…