相关论文: PyFLOSIC: Python-based Fermi-L\"owdin orbital self…

Fluid-solid interaction (FSI) problems are fundamental in many scientific and engineering applications, yet effectively capturing the highly nonlinear two-way interactions remains a significant challenge. Most existing deep learning methods…

The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…

The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wave function fragments. Correlation between fragments is then…

We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…

We present the open-source image processing software package PySAP (Python Sparse data Analysis Package) developed for the COmpressed Sensing for Magnetic resonance Imaging and Cosmology (COSMIC) project. This package provides a set of…

Confocal microscopy in combination with real-space particle tracking has proven to be a powerful tool in scientific fields such as soft matter physics, materials science and cell biology. However, 3D tracking of anisotropic particles in…

We report development and application of a fluid-structure interaction (FSI) solver for compressible flows with large-scale flow-induced deformation of the structure. The FSI solver utilizes partitioned approach to strongly couple a…

Accurate mathematical reasoning with Large Language Models (LLMs) is crucial in revolutionizing domains that heavily rely on such reasoning. However, LLMs often encounter difficulties in certain aspects of mathematical reasoning, leading to…

We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term…

Motivated by the heavy fermion Fermi liquid (HFFL) features observed at low-$T$ in the pyrochlore $LiV_{2}O_{4}$, we consider a material-specific model that includes aspects of the local quantum chemistry, the geometrically frustrated…

Distributed, large-scale quantum computing will need architectures that combine matter-based qubits with photonic links, but today's software stacks target either gate-based chips or linear-optical devices in isolation. We introduce Optyx,…

A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the…

Fuzzy logic is an accepted and well-developed approach for constructing verbal models. Fuzzy based methods are getting more popular, while the engineers deal with more daily life tasks. This paper presents a new Python toolkit for Interval…

Quantum computers are highly susceptible to errors due to unintended interactions with their environment. It is crucial to correct these errors without gaining information about the quantum state, which would result in its destruction…

We present PyAtoms, an interactive open-source software that rapidly simulates atomic-scale scanning tunneling microscopy (STM) and other scanning probe microscopy (SPM) images of two-dimensional (2D) layered materials, moir\'{e} systems,…

Integrated information theory provides a mathematical framework to fully characterize the cause-effect structure of a physical system. Here, we introduce PyPhi, a Python software package that implements this framework for causal analysis…

The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…

Non-intrusive model reduction is a promising solution to system dynamics prediction, especially in cases where data are collected from experimental campaigns or proprietary software simulations. In this work, we present a method for…

The evaluation of higher-loop Feynman integrals is at the core of the quest to reduce the uncertainty of theoretical predictions and match experimental data from the LHC and future colliders. pySecDec is a program to evaluate such integrals…

We introduce a new method for representing the low energy subspace of a bosonic field theory on the qubit space of digital quantum computers. This discretization leads to an exponentially precise description of the subspace of the…