计算物理
Array-like collection data structures are widely established in Python's scientific computing-ecosystem for high-performance computations. The structure maps well to regular, gridded lattice structures that are common to computational…
In the present work, we propose a consistent and conservative model for multiphase and multicomponent incompressible flows, where there can be arbitrary numbers of phases and components. Each phase has a background fluid called the pure…
The thermal conductivity of double-stranded (ds) B-DNA was systematically investigated using classical molecular dynamics (MD) simulations. The effect of changing base-pairs on the thermal conductivity of dsDNA, needed investigation at a…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
Population control is an essential component of any projector Monte Carlo algorithm. This control mechanism usually introduces a bias in the sampled quantities that is inversely proportional to the population size. In this paper, we…
We are interested in solving the Boltzmann equation of chemically reacting rarefied gas flows using the Grad's-14 moment method. We first propose a novel mathematical model that describes the collision dynamics of chemically reacting hard…
Credibility building activities in computational research include verification and validation, reproducibility and replication, and uncertainty quantification. Though orthogonal to each other, they are related. This paper presents…
When describing the deflagration-to-detonation transition in solid granular explosives mixed with gaseous products of combustion, a well-developed two-phase mixture model is the compressible Baer-Nunziato (BN) model, containing solid and…
In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that…
Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering, life and medical science. In the last decade, the approach…
Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…
Imaging Earth structure or seismic sources from seismic data involves minimizing a target misfit function, and is commonly solved through gradient-based optimization. The adjoint-state method has been developed to compute the gradient…
In the next decade, the demands for computing in large scientific experiments are expected to grow tremendously. During the same time period, CPU performance increases will be limited. At the CERN Large Hadron Collider (LHC), these two…
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware…
In recent years, numerical methods in industrial applications have evolved from a pure predictive tool towards a means for optimization and control. Since standard numerical analysis methods have become prohibitively costly in such…
Particle-In-Cell codes are widely used for plasma physics simulations. It is often the case that particles within a computational cell need to be split to improve the statistics or, in the case of non-uniform meshes, to avoid the…
The defect morphology is an essential aspect of the evolution of crystals' microstructure and its response to stress. Existing methods either only report defect concentration or characterize only some of the defect morphologies. The need…
How do we search for the entire family tree without unwanted random guesses, starting from a high-index and high-energy stationary state on the energy landscape? Here we introduce a general numerical method that constructs the pathway map…
This work discusses the application of an affine reconstructed nodal DG method for unstructured grids of triangles. Solving the diffusion terms in the DG method is non-trivial due to the solution representations being piecewise continuous.…
We considered the problem how to handle the exploding number of possibilities to be sorted into irreducible classes by using a clustering tool when its input capacity cannot accommodate the total number of the possibility. Concrete…