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An improved approach to the simulation of strongly fluctuating Coulomb gases, based on a local lattice technique introduced by Maggs and Rossetto, is described and then tested in a problem of biophysical interest. The low acceptance rates…

Measurements of the top quark by the ATLAS and CMS experiments go beyond testing the Standard Model (SM) with high precision. Axion-like particles (ALPs), a potential SM extension involving new pseudoscalar particles, exhibit strong…

Multi-agent Large Language Model (LLM) systems have been leading the way in applied LLM research across a number of fields. One notable area is software development, where researchers have advanced the automation of code implementation,…

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…

Fermipy is an open-source python framework that facilitates analysis of data collected by the Fermi Large Area Telescope (LAT). Fermipy is built on the Fermi Science Tools, the publicly available software suite provided by NASA for the LAT…

Optimizing scientific software is a difficult task because codebases are often large and complex, and performance can depend upon several factors including the algorithm, its implementation, and hardware among others. Causes of poor…

We present GURLS, a least squares, modular, easy-to-extend software library for efficient supervised learning. GURLS is targeted to machine learning practitioners, as well as non-specialists. It offers a number state-of-the-art training…

A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…

The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…

Discrete translational symmetry plays a fundamental role in condensed matter physics and lattice gauge theories, enabling the analysis of systems that would otherwise be intractable. Despite this, many open problems remain. Quantum…

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…

Non-Hermitian quantum systems exhibit unique properties and hold significant promise for diverse applications, yet their dynamical simulation poses a particular challenge due to intrinsic openness and non-unitary evolution. Here, we…

Efficient continuous time quantum Monte Carlo (CT-QMC) algorithms that do not suffer from time discretization errors have become the state-of-the-art for most discrete quantum models. They have not been widely used yet for fermionic quantum…

Neural Quantum States (NQS) are now among the most accurate methods for studying strongly correlated many-fermion systems, outperforming existing many-body approaches for large systems. However, NQS calculations remain extremely…

-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…

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…

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…

We employ constrained path Auxiliary Field Quantum Monte Carlo (AFQMC) in the pursuit of studying physical nuclear systems using a lattice formalism. Since AFQMC has been widely used in the study of condensed-matter systems such as the…

[Background] Large Language Model (LLM)-based multi-agent systems (MAS) are transforming software development by enabling autonomous collaboration. Classical software processes such asWaterfall, V-Model, and Agile offer structured…

Molecular and lattice vibrations are able to couple to the spin of electrons and lead to their relaxation and decoherence. Ab initio simulations have played a fundamental role in shaping our understanding of this process but further…