Related papers: The ALPS project: open source software for strongl…
ALICE, the experiment dedicated to the study of heavy ion collisions at the LHC, uses an object-oriented framework for simulation, reconstruction and analysis (AliRoot) based on ROOT. Here, we describe the general ALICE simulation strategy…
While general quantum many-body systems require exponential resources to be simulated on a classical computer, systems of non-interacting fermions can be simulated exactly using polynomially scaling resources. Such systems may be of…
This paper describes a state-of-the-art parallel Lattice QCD Monte Carlo code for staggered fermions, purposely designed to be portable across different computer architectures, including GPUs and commodity CPUs. Portability is achieved…
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 developed a portable code for dissipative particle dynamics (DPD) simulations. This Fortran program named CAMUS has a couple of notable features. One is the omission of constructing the so-called neighboring particles list, providing a…
Classical simulations of quantum systems are notoriously difficult computational problems, with conventional state vector and tensor network methods restricted to quantum systems that feature only a small number of qudits. The recently…
Explicitly correlated calculations, aside from the orbital basis set, typically require three auxiliary basis sets: JK (Coulomb-exchange fitting), RI-MP2 (resolution of the identity MP2), and CABS (complementary auxiliary basis set). If…
Probabilistic programming languages (PPLs) are receiving widespread attention for performing Bayesian inference in complex generative models. However, applications to science remain limited because of the impracticability of rewriting…
Lattice gas algorithms (LGA) are a class of algorithms including, in chronological order, binary lattice gas cellular automata (LGCA), integer lattice gas algorithms (ILGA) and lattice Boltzmann method (LBM). They are largely used for…
We propose a non-linear, hybrid quantum-classical scheme for simulating non-equilibrium dynamics of strongly correlated fermions described by the Hubbard model in a Bethe lattice in the thermodynamic limit. Our scheme implements…
Quantum mutual information is an important tool for characterizing correlations in quantum many-body systems, but its numerical evaluation is often prohibitively expensive. While some variants of R\'enyi Mutual Information (RMI) are…
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…
Strongly correlated quantum impurity problems appear in a wide variety of contexts ranging from nanoscience and surface physics to material science and the theory of strongly correlated lattice models, where they appear as auxiliary systems…
Building Automation Systems (BAS) are exemplars of Cyber-Physical Systems (CPS), incorporating digital control architectures over underlying continuous physical processes. We provide a modular model library for BAS drawn from expertise…
Low-discrepancy (LD) sequences have been extensively used as efficient experimental designs across many scientific disciplines. QMCPy (https://qmcsoftware.github.io/QMCSoftware/) is an accessible Python library which provides a unified…
We introduce SpinPulse, an open-source python package for simulating spin qubit-based quantum computers at the pulse-level. SpinPulse models the specific physics of spin qubits, particularly through the inclusion of classical non-Markovian…
Atomistic simulations hold significant value in clarifying crucial phenomena such as phase transitions and energy transport in materials science. Their success stems from the presence of potential energy functions capable of accurately…
Liquid Chromatography Mass Spectrometry (LC-MS) is an indispensable analytical technique in proteomics, metabolomics, and other life sciences. While OpenMS provides advanced open-source software for MS data analysis, its complexity can be…
Numerical approaches to the correlated electron problem have achieved considerable success, yet are still constrained by several bottlenecks, including high order polynomial or exponential scaling in system size, long autocorrelation times,…
The simulation of real-time dynamics in lattice gauge theories is particularly hard for classical computing due to the exponential scaling of the required resources. On the other hand, quantum algorithms can potentially perform the same…