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We introduce CLAPP (CLASS LLM Agent for Pair Programming), an interactive AI assistant designed to support researchers working with the Einstein-Boltzmann solver CLASS. CLAPP leverages large language models (LLMs) and domain-specific…
Many phenomena occurring in strongly correlated quantum systems still await conclusive explanations. The absence of isolated free quarks in nature is an example. It is attributed to quark confinement, whose origin is not yet understood. The…
Massively parallel Fourier transforms are widely used in computational sciences, and specifically in computational fluid dynamics which involves unbounded Poisson problems. In practice the latter is usually the most time-consuming operation…
We describe methods to construct digital quantum simulation algorithms for quantum spin systems on a regular lattice with local interactions. In addition to tools such as the Trotter-Suzuki expansion and graph coloring, we also discuss the…
Learning exchange correlation functionals, used in quantum chemistry calculations, from data has become increasingly important in recent years, but training such a functional requires sophisticated software infrastructure. For this reason,…
In quantum mechanical many-body systems, long-range and anisotropic interactions promote rich spatial structure and can lead to quantum frustration, giving rise to a wealth of complex, strongly correlated quantum phases. Long-range…
We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data…
We use quantum link models to construct a quantum simulator for U(N) and SU(N) lattice gauge theories. These models replace Wilson's classical link variables by quantum link operators, reducing the link Hilbert space to a finite number of…
We present elementary mappings between classical lattice models and quantum circuits. These mappings provide a general framework to obtain efficiently simulable quantum gate sets from exactly solvable classical models. For example, we…
This paper presents the design of InterPSS simulation engine, including its object model, open software architecture, and software development process. Several advanced applications, including an integrated transmission and distribution…
The progression of scientific computing resources has enabled the numerical approximation of mathematical models describing complex physical phenomena. A significant portion of researcher time is typically dedicated to the development of…
We present the TRIQS library, a Toolbox for Research on Interacting Quantum Systems. It is an open-source, computational physics library providing a framework for the quick development of applications in the field of many-body quantum…
After many years of development of the basic tools, quantum simulation with ultracold atoms has now reached the level of maturity where it can be used to investigate complex quantum processes. Planning of new experiments and upgrading…
We describe AMUSE, the Astrophysical Multipurpose Software Environment, a programming framework designed to manage multi-scale, multi-physics simulations in a hierarchical, extensible, and internally consistent way. Constructed as a…
We consider dynamically constrained Monte-Carlo dynamics and show that this leads to the generation of long ranged effective interactions. This allows us to construct a local algorithm for the simulation of charged systems without ever…
We present the SLIM (https://github.com/slimgroup) open-source software framework for computational geophysics, and more generally, inverse problems based on the wave-equation (e.g., medical ultrasound). We developed a software environment…
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…
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…
ArQTiC is an open-source, full-stack software package built for the simulations of materials on quantum computers. It currently can simulate materials that can be modeled by any Hamiltonian derived from a generic, one-dimensional,…
Quantum computing's transition from theory to reality has spurred the need for novel software tools to manage the increasing complexity, sophistication, toil, and fallibility of quantum algorithm development. We present Qualtran, an…