相关论文: PyFLOSIC: Python-based Fermi-L\"owdin orbital self…
pyGDM is a python toolkit for electro-dynamical simulations in nano-optics based on the Green Dyadic Method (GDM). In contrast to most other coupled-dipole codes, pyGDM uses a generalized propagator, which allows to cost-efficiently solve…
We consider the unilateral contact problem between an elastic body and a rigid foundation in a description that includes both Tresca and Coulomb friction conditions. For this problem, we present an a posteriori error analysis based on an…
We present the W-SLDA Toolkit, a general-purpose software package for simulating ultracold Fermi gases within the framework of density functional theory and its time-dependent extensions. The toolkit enables fully microscopic studies of…
We introduce PyCFTBoot, a wrapper designed to reduce the barrier to entry in conformal bootstrap calculations that require semidefinite programming. Symengine and SDPB are used for the most intensive symbolic and numerical steps…
Number-conserved subspace encoding reduces resources needed for quantum simulations, but scalable complexity trade-off bounds for $M$ modes and $N$ particles with $\mathcal{O}(N\log M)$ qubits have remained unknown. We study…
We present a new software pipeline -- PyMorph -- for automated estimation of structural parameters of galaxies. Both parametric fits through a two dimensional bulge disk decomposition as well as structural parameter measurements like…
Many applications in robotics require primitive spherical geometry, especially in cases where efficient distance queries are necessary. Manual creation of spherical models is time-consuming and prone to errors. This paper presents Foam, a…
We introduce a reusable geometry-optimization engine in PyBEST for analytic, gradient-driven molecular structure optimization, with particular emphasis on orbital-optimized pair coupled-cluster doubles (OOpCCD/AP1roG). The engine interfaces…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…
We present PyMoosh, a Python-based simulation library designed to provide a comprehensive set of numerical tools allowing to compute essentially all optical characteristics of multilayered structures, ranging from reflectance and…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…
In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNOCC) method within the automatic differentiation framework of the PySCFAD package. The implementation is comprehensively tuned for…
As wide-field surveys yield ever more precise measurements, cosmology has entered a phase of high precision requiring highly accurate and fast theoretical predictions. At the heart of most cosmological model predictions is a numerical…
Fermion-to-qubit mappings that preserve geometric locality are especially useful for simulating lattice fermion models (e.g., the Hubbard model) on a quantum computer. They avoid the overhead associated with geometric non-local parity terms…
The dual fermion method is a multiscale approach for solving lattice problems of interacting strongly correlated systems. In this paper, we present the \texttt{opendf} code, an open-source implementation of the dual fermion method…
We present an open-source simulation framework for optically detected magnetic resonance, developed in Python. The framework allows users to construct, manipulate, and evolve multipartite quantum systems that consist of spins and electronic…
PYROBOCOP is a Python-based package for control, optimization and estimation of robotic systems described by nonlinear Differential Algebraic Equations (DAEs). In particular, the package can handle systems with contacts that are described…
In the last decade, Python-powered physics simulations ecosystem has been growing steadily, allowing greater interoperability, and becoming an important tool in numerical exploration of physical phenomena, particularly in soft matter…
The quantum stochastic drift protocol, also known as qDRIFT, has become a popular algorithm for implementing time-evolution of quantum systems using randomised compiling. In this work we develop qFLO, a higher order randomised algorithm for…