相关论文: The ALPS project release 1.3: open source software…
Simflowny is an open platform which automatically generates efficient parallel code of scientific dynamical models for different simulation frameworks. Here we present major upgrades on this software to support simultaneously a quite…
We present Qiskit Machine Learning (ML), a high-level Python library that combines elements of quantum computing with traditional machine learning. The API abstracts Qiskit's primitives to facilitate interactions with classical simulators…
PolyMAPS is an open-source library that helps researchers to initialize LAMMPS molecular dynamics simulations. It introduces an integrated workflow by combining preparation, launching, visualization, and analysis into a single Jupyter…
This article presents some aspects and experience in the use of algebraic manipulation software applied to general relativity. Some years ago certain results were reported using computer algebra platforms, but the growing popularity of…
This work investigates the convergence behavior of augmented Lagrangian methods (ALMs) when applied to convex optimization problems that may be infeasible. ALMs are a popular class of algorithms for solving constrained optimization…
Proton beam dump experiments are among the most promising strategies to search for light and feebly interacting states such as axion-like particles (ALPs). The interpretation of these experiments is however complicated by the wide range of…
The combination of LLM agents with external tools enables models to solve complex tasks beyond their knowledge base. Human-designed tools are inflexible and restricted to solutions within the scope of pre-existing tools created by experts.…
Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…
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…
In the near future, autonomous space systems will compose many of the deployed spacecraft. Their tasks will involve autonomous rendezvous and proximity operations with large structures, such as inspections, assembly, and maintenance of…
We describe an open-source implementation of the continuous-time interaction-expansion quantum Monte Carlo method for cluster-type impurity models with onsite Coulomb interactions and complex Weiss functions. The code is based on the ALPS…
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…
Lattice models consisting of high-dimensional local degrees of freedom without global particle-number conservation constitute an important problem class in the field of strongly correlated quantum many-body systems. For instance, they are…
We present the open source distributed software package Poisson-Boltzmann Analytical Method (PB-AM), a fully analytical solution to the linearized Poisson Boltzmann equation, for molecules represented as non-overlapping spherical cavities.…
Most scientific domains elicit the development of efficient algorithms and accessible scientific software. This thesis unifies our developments in three broad domains: Quasi-Monte Carlo (QMC) methods for efficient high-dimensional…
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…
A large number of computational scientific research projects make use of open source software packages. However, the development process of such tools frequently differs from conventional software development; partly because of the nature…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
We demonstrate LLARS (LLM Assisted Research System), an open-source platform that bridges the gap between domain experts and developers for building LLM-based systems. It integrates three tightly connected modules into an end-to-end…
QwaveMPS is an open-source Python library for simulating one-dimensional quantum many-body waveguide systems using matrix product states (MPS). It provides a user-friendly interface for constructing, evolving, and analyzing quantum states…