相关论文: An Improved Method for Coupling Hydrodynamics with…

We present a formulation for multigroup radiation hydrodynamics that is correct to order $O(v/c)$ using the comoving-frame approach and the flux-limited diffusion approximation. We describe a numerical algorithm for solving the system,…

We propose alternatives to coupled-channels calculations with loosely-bound exotic nuclei (CDCC), based on the the random matrix (RMT) and the optical background (OPM) models for the statistical theory of nuclear reactions. The coupled…

We study a method based on Balancing Domain Decomposition by Constraints (BDDC) for a numerical solution of a single-phase flow in heterogenous porous media. The method solves for both flux and pressure variables. The fluxes are resolved in…

Spontaneous Parametric Down Conversion (SPDC) holds a pivotal role in quantum physics, facilitating the creation of entangled photon pairs, heralded single photons and squeezed light, critical resources for many applications in quantum…

We present a new code, CASTRO, that solves the multicomponent compressible hydrodynamic equations for astrophysical flows including self-gravity, nuclear reactions and radiation. CASTRO uses an Eulerian grid and incorporates adaptive mesh…

We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…

Precise nuclear reaction rates are needed for a detailed description of the production of elements in primordial nucleosynthesis and during the hydrostatic burning of stars to constrain the astrophysical models. The relevant reactions are…

Implementation details and test cases of a newly developed hydrodynamic code, AMRA, are presented. The numerical scheme exploits the adaptive mesh refinement technique coupled to modern high-resolution schemes which are suitable for…

A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. The theory is developed based on natural collision coordinates where progress along the reaction coordinate…

We present an adaptive arbitrary-order accurate time-stepping numerical scheme for the flow of vesicles suspended in Stokesian fluids. Our scheme can be summarized as an approximate implicit spectral deferred correction (SDC) method.…

The atmospheric reaction of H$_2$S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and…

A macroscopic mesoscopic, deterministic stochastic coupling strategy is proposed to accelerate the direct simulation Monte Carlo (DSMC) method for chemical reaction. First, a macroscopic synthetic equation is formulated by integrating…

In urban drainage systems (UDS), a proven method for reducing the combined sewer overflow (CSO) pollution is real-time control (RTC) based on model predictive control (MPC). MPC methodologies for RTC of UDSs in the literature rely on the…

Solving chemistry is an integral part of reacting flow simulations, usually dominating the computational cost. Among the different strategies to accelerate the solution of chemistry and to achieve realizable simulations, the use of Dynamic…

Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…

We present SPARCS, which combines the moment-based radiative transfer method SPH-M1RT with the non-equilibrium metal chemistry solver CHIMES in the modern highly-parallel astrophysical code SWIFT. SPARCS enables on-the-fly radiation…

We present a detailed convergence analysis for an operator splitting scheme proposed in [C. Liu et al.,J. Comput. Phys., 436, 110253, 2021] for a reaction-diffusion system with detailed balance. The numerical scheme has been constructed…

Efficiently and accurately determining the symmetry is a crucial step in the structural analysis of crystalline materials. Existing methods usually mindlessly apply deep learning models while ignoring the underlying chemical rules. More…

Estimating rate coefficients from complex chemical reactions is essential for advancing detailed chemistry. However, the stiffness inherent in real-world atmospheric chemistry systems poses severe challenges, leading to training instability…

The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N^6) scaling with system size N. Benchmark calculations on a set of molecules…