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In the framework of the estimation of safety margins in nuclear accident analysis, a quantitative assessment of the uncertainties tainting the results of computer simulations is essential. Accurate uncertainty propagation (estimation of…
Today's most popular techniques for accurately calculating the dynamics of the reduced density operator in an open quantum system, either require, or gain great computational benefits, from representing the bath response function a(t) in…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
At present, many laboratories are performing experiments to simulate theoretical models of strongly correlated systems using cold atoms in optical lattices, a program referred to as "Quantum Simulation". It is hoped that these experiments…
High-performance learned image compression codecs require flexible probability models to fit latent representations. Gaussian Mixture Models (GMMs) were proposed to satisfy this demand, but suffer from a significant runtime performance…
The increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kernels for high angular momentum basis functions however often…
We present the first open-source, GPU-based code for complex plasmas. The code, OpenDust, aims to provide researchers both experimenters and theorists user-friendly and high-performance tool for self-consistent calculation forces, acting on…
Non-Markovian dynamics arising from the strong coupling of a system to a structured environment is essential in many applications of quantum mechanics and emerging technologies. Deriving an accurate description of general quantum dynamics…
We present a new algorithm for integration-by-parts (IBP) reduction of Feynman integrals with high powers of numerators or propagators, a demanding computational step in evaluating multi-loop scattering amplitudes. The algorithm allows us…
WavePacket is an open-source program package for numeric simulations in quantum dynamics. It can solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled…
Simulating the time-dynamics of quantum many-body systems was the original use of quantum computers proposed by Feynman, motivated by the critical role of quantum interactions between electrons in the properties of materials and molecules.…
Discretizations of the Feynman-Kac path integral representation of the quantum mechanical density matrix are investigated. Each infinite-dimensional path integral is approximated by a Riemann integral over a finite-dimensional function…
This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD uses random batch methods for nonbonded interactions of…
Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established quantitative descriptors (features). Graph neural networks…
Feynman integral reduction by means of integration-by-parts identities is a major power gadget in a theorist toolbox indispensable for calculation of multiloop quantum effects relevant for particle phenomenology and formal theory alike. An…
A computer program has been developed which generates Feynman graphs automatically for scattering and decay processes in non-Abelian gauge theory of high-energy physics. A new acceleration method is presented for both generating and…
Multi-dimensional Fourier transforms are key mathematical building blocks that appear in a wide range of applications from materials science, physics, chemistry and even machine learning. Over the past years, a multitude of software…
Matrix diagonalization is almost always involved in computing the density matrix needed in quantum chemistry calculations. In the case of modest matrix sizes ($\lesssim$ 5000), performance of traditional dense diagonalization algorithms on…
While several numerical techniques are available for predicting the dynamics of non-Markovian open quantum systems, most struggle with simulations for very long memory and propagation times, e.g., due to superlinear scaling with the number…
Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques to derive bath and energy resolved expressions for…