Related papers: Combustion Toolbox: An open-source thermochemical …
We present SOCKS, a data-driven stochastic optimal control toolbox based in kernel methods. SOCKS is a collection of data-driven algorithms that compute approximate solutions to stochastic optimal control problems with arbitrary cost and…
Typical software has a huge input space. The number of inputs may be astronomical or even infinite. Thus, the task of validating that the software is correct seems hopeless. To deal with this difficult task, Combinatorial Test Design (CTD)…
The promise of chemical computation lies in controlling systems incompatible with traditional electronic micro-controllers, with applications in synthetic biology and nano-scale manufacturing. Computation is typically embedded in…
The Carnot cycle is a prototype of ideal heat engine to draw mechanical energy from the heat flux between two thermal baths with the maximum efficiency, dubbed as the Carnot efficiency $\eta_{\mathrm{C}}$. Such efficiency can only be…
According to the modern paradigms of software engineering, standard tasks are best accomplished by reusable open source libraries. We describe OpenOrbitalOptimizer: a reusable open source C++ library for the iterative solution of coupled…
Chemical kinetic models are an essential component in the development and optimisation of combustion devices through their coupling to multi-dimensional simulations such as computational fluid dynamics (CFD). Low-dimensional kinetic models…
Efforts to scale-up quantum computation have reached a point where the principal limiting factor is not the number of qubits, but the entangling gate infidelity. However, the highly detailed system characterization required to understand…
Collective coherent noise poses challenges for fault-tolerant quantum error correction (FTQEC), as it falls outside the usual stochastic noise models. While constant excitation (CE) codes can naturally avoid coherent noise, a complete…
TenCirChem is an open-source Python library for simulating variational quantum algorithms for quantum computational chemistry. TenCirChem shows high performance on the simulation of unitary coupled-cluster circuits, using compact…
The collision process is essential to the Direct Simulation Monte Carlo (DSMC) method, as it incorporates the fundamental principles of the Boltzmann and Kac stochastic equations. A series of collision algorithms, known as the…
A new mode of nuclear fission has been proposed by the FOBOS collaboration, called Collinear Cluster Tri-partition (CCT), suggesting that three heavy fission fragments can be emitted perfectly collinearly in low-energy fission. It is…
Average-atom models are an important tool in studying matter under extreme conditions, such as those conditions experienced in planetary cores, brown and white dwarfs, and during inertial confinement fusion. In the right context,…
In this paper, we propose an iterative convolution-thresholding method (ICTM) based on prediction-correction for solving the topology optimization problem in steady-state heat transfer equations. The problem is formulated as a constrained…
Quantum chemistry is a promising application for noisy intermediate-scale quantum (NISQ) devices. However, quantum computers have thus far not succeeded in providing solutions to problems of real scientific significance, with algorithmic…
We present an open-source software package called "Hamiltonian Open Quantum System Toolkit" (HOQST), a collection of tools for the investigation of open quantum system dynamics in Hamiltonian quantum computing, including both quantum…
The `equation-free toolbox' empowers the computer-assisted analysis of complex, multiscale systems. Its aim is to enable you to immediately use microscopic simulators to perform macro-scale system level tasks and analysis, because…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
We present a constrained transport (CT) algorithm for solving the 3D ideal magnetohydrodynamic (MHD) equations on a moving mesh, which maintains the divergence-free condition on the magnetic field to machine-precision. Our CT scheme uses an…
Concept Relation Discovery and Innovation Enabling Technology (CORDIET), is a toolbox for gaining new knowledge from unstructured text data. At the core of CORDIET is the C-K theory which captures the essential elements of innovation. The…
It is essential to precisely determine the evolving concentrations of radioactive nuclides within transmutation problems. It is also a crucial aspect of nuclear physics with widespread applications in nuclear waste management and energy…