相关论文: PCMSolver: an Open-Source Library for Solvation Mo…

Quantum computers promise to transform our notions of computation by offering a completely new paradigm. To achieve scalable quantum computation, optimizing compilers and a corresponding software design flow will be essential. We present a…

ParticLS (\emph{Partic}le \emph{L}evel \emph{S}ets) is a software library that implements the discrete element method (DEM) and meshfree methods. ParticLS tracks the interaction between individual particles whose geometries are defined by…

With the growing interest in quantum programs, ensuring their correctness is a fundamental challenge. Although constraint-solving techniques can overcome some limitations of traditional testing and verification, they have not yet been…

Making quantum mechanical equations and concepts come to life through interactive simulation and visualization are commonplace for augmenting learning and teaching. However, graphical visualizations nearly always exhibit a set of hard-coded…

We present a new open source C library \texttt{msolve} dedicated to solving multivariate polynomial systems of dimension zero through computer algebra methods. The core algorithmic framework of \texttt{msolve} relies on Gr\''obner bases and…

Quilc is an open-source, optimizing compiler for gate-based quantum programs written in Quil or QASM, two popular quantum programming languages. The compiler was designed with attention toward NISQ-era quantum computers, specifically…

This paper introduces Eilmer, a general-purpose open-source compressible flow solver developed at the University of Queensland, designed to support research calculations in hypersonics and high-speed aerothermodynamics. Eilmer has a broad…

Vlasov solvers that operate on a phase-space grid are highly accurate but also numerically demanding. Coarse velocity space resolutions, which are unproblematic in particle-in-cell (PIC) simulations, can lead to numerical heating or…

We propose a new model for estimating the free energy of forming a molecular cavity in a solvent, by assuming this energy is dominated by the electrostatic energy associated with creating the static (interface) potential inside the cavity.…

Quantum trajectory methods can be used for a wide range of open quantum systems to solve the master equation by unraveling the density operator evolution into individual stochastic trajectories in Hilbert space. This C++ class library…

We introduce a novel concept, the minimal molecular surface (MMS), as a new paradigm for the theoretical modeling of biomolecule-solvent interfaces. When a less polar macromolecule is immersed in a polar environment, the surface free energy…

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…

PACKMOL is a widely utilized molecular modeling tool within the computational chemistry community. However, its perceivable advantages have been impeded by the long-standing lack of a robust open-source graphical user interface (GUI) that…

Quantum Chemistry (QC) is one of the most promising applications of Quantum Computing. However, present quantum processing units (QPUs) are still subject to large errors. Therefore, noisy intermediate-scale quantum (NISQ) hardware is…

PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…

Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…

Coarse-grained modeling and efficient computer simulations are critical to the study of complex molecular processes with many degrees of freedom and multiple spatiotemporal scales. Variational implicit-solvent model (VISM) for biomolecular…

Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in gas-phase. Molecules in liquid solution are however most relevant for Chemistry. Continuum solvation models represent a good compromise…

The development of advanced software tools for power system analysis requires extensive programming expertise. Even when using open-source tools, programming skills are essential to modify built-in models. This can be particularly…

In this era of diverse and heterogeneous computer architectures, the programmability issues, such as productivity and portable efficiency, are crucial to software development and algorithm design. One way to approach the problem is to step…