Related papers: The ALPS project release 1.3: open source software…
We present an object-oriented open-source framework for solving the dynamics of open quantum systems written in Python. Arbitrary Hamiltonians, including time-dependent systems, may be built up from operators and states defined by a quantum…
This review gives an overview on the research of algorithms for dynamical fermions used in large scale lattice QCD simulations. First a short overview on the state-of-the-art of ensemble generation at the physical point is given. Followed…
We present recent developments in the parallelization scheme of ECHO-3DHPC, an efficient astrophysical code used in the modelling of relativistic plasmas. With the help of the Intel Software Development Tools, like Fortran compiler and…
Dense linear algebra libraries, such as BLAS and LAPACK, provide a relevant collection of numerical tools for many scientific and engineering applications. While there exist high performance implementations of the BLAS (and LAPACK)…
This paper presents a 2D/3D Free Surface Lattice Boltzmann Method simulation package called LBfoam for the simulation of foaming processes. The model incorporates the essential physics of foaming phenomena: gas diffusion into nucleated…
An efficient Quantum Monte Carlo algorithm for the simulation of bosonic systems on a lattice in a grand canonical ensemble is proposed. It is based on the mapping of bosonic models to the spin models in the limit of the infinite total spin…
Machine learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular…
Tuning a complex simulation code refers to the process of improving the agreement of a code calculation with respect to a set of experimental data by adjusting parameters implemented in the code. This process belongs to the class of inverse…
The needs to assess robust performances for complex systems and to answer tighter regulatory processes (security, safety, environmental control, and health impacts, etc.) have led to the emergence of a new industrial simulation challenge:…
Axions and axion-like particles (ALPs) are hypothetical particles that occur in extensions of the Standard Model and are candidates for cold dark matter. They could be detected through their oscillations into photons in the presence of…
Modeling time series is a research focus in cryospheric sciences because of the complexity and multiscale nature of events of interest. Highly non-uniform sampling of measurements from different sensors with different levels of accuracy, as…
For almost a century, since Bernal\'s attempts at a molecular theory of liquid structure(Bernal [1]), correlation functions have been the bridge to compare theoretical calculations with experimental measurements in the study of disordered…
Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…
Large language models (LLMs) can generate code rapidly but remain unreliable for scientific algorithms whose correctness depends on structural assumptions rarely explicit in the source literature. We introduce a multi-stage LLM-assisted…
Many fields of science and engineering rely on running simulations with complex and computationally expensive models to understand the involved processes in the system of interest. Nevertheless, the high cost involved hamper reliable and…
We discuss recently introduced numerical linked-cluster (NLC) algorithms that allow one to obtain temperature-dependent properties of quantum lattice models, in the thermodynamic limit, from exact diagonalization of finite clusters. We…
While universal quantum computers remain under development, analog quantum simulators offer a powerful alternative for understanding complex systems in condensed matter, chemistry, and high-energy physics. One compelling application is the…
We present an algebraic framework for interacting extended quantum systems to study complex phenomena characterized by the coexistence and competition of different states of matter. We start by showing how to connect different…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
Simulating strongly coupled gauge theories at finite temperature and density is a longstanding challenge in nuclear and high-energy physics that also has fundamental implications for condensed matter physics. In this work, we use minimally…