Related papers: Combustion Toolbox: An open-source thermochemical …
We release an open-source finite-difference toolkit for computing temperature fields in continuous-wave (CW) second-harmonic generation (SHG) using potassium titanyl phosphate (KTP) crystals under Gaussian end-pumping. The toolkit includes…
The design and optimization of cryogenic propellant storage tanks for NASA's future space missions require fast and accurate predictions of long-term fluid behaviors. Computational fluid dynamics (CFD) techniques are high-fidelity but…
The development of computational models for the numerical simulation of chemically reacting flows operating in the turbulent regime requires the solution of partial differential equations that represent the balance of mass, linear momentum,…
We present SynRXN, a unified benchmarking framework and open-data resource for computer-aided synthesis planning (CASP). SynRXN decomposes end-to-end synthesis planning into five task families, covering reaction rebalancing, atom-to-atom…
Preparation of quantum thermal states of many-body systems is a key computational challenge for quantum processors, with applications in physics, chemistry, and classical optimization. We provide a simple and efficient algorithm for thermal…
One of the most important and difficult parts of constructing a multidimensional numerical simulation of flame acceleration and deflagration-to-detonation transition (DDT) in a reacting flow is finding a reliable and affordable model of the…
The contextual subspace variational quantum eigensolver (CS-VQE) is a hybrid quantum-classical algorithm that approximates the ground-state energy of a given qubit Hamiltonian. It achieves this by separating the Hamiltonian into contextual…
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities,…
Computational elements in thermodynamics have become increasingly important in contemporary chemical-engineering research and practice. However, traditional thermodynamics instruction provides little exposure to computational…
Experimental multi-scalar measurements in laboratory flames have provided important databases for the validation of turbulent combustion closure models. In this work, we present a framework for data-based closure in turbulent combustion and…
We present KinetiX, a software toolkit to generate computationally efficient fuel-specific routines for the chemical source term, thermodynamic and mixture-averaged transport properties for use in combustion simulation codes. The C++…
Exascale computing could soon enable a predictive theory of nuclear structure and reactions rooted in the Standard Model, with quantifiable and systematically improvable uncertainties. Such a predictive theory will help exploit experiments…
Quantum computers promise transformative speedups, but environmental noise destroys their fragile states. Conventional quantum error correction (QEC) encodes information redundantly across physical qubits, yet fails above a threshold of…
Quantum algorithms for quantum chemistry map the dynamics of electrons in a molecule to the dynamics of a coupled spin system. To reach chemical accuracy for interesting molecules, a large number of quantum gates must be applied which…
Recent developments of the Cascade-Exciton Model (CEM) of nuclear reactions are described. The improved cascade-exciton model as implemented in the code CEM97 differs from the CEM95 version by incorporating new approximations for the…
Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized…
We present the Python Tree Tensor Network package (pyTTN) for the evaluation of dynamical properties of closed and open quantum systems that makes use of Tree Tensor Network (TTN), or equivalently the multi-layer multiconfiguration…
Starting from an {\it ab initio}-derived two-site dimer Hubbard hamiltonian on a triangular lattice, we calculate the superconducting gap functions and critical temperatures for representative $\kappa$-(BEDT-TTF)$_2$X superconductors by…
Many quantum systems are being investigated in the hope of building a large-scale quantum computer. All of these systems suffer from decoherence, resulting in errors during the execution of quantum gates. Quantum error correction enables…
COnstraint-Based Reconstruction and Analysis (COBRA) provides a molecular mechanistic framework for integrative analysis of experimental data and quantitative prediction of physicochemically and biochemically feasible phenotypic states. The…