计算物理
We present a predictive and general approach to investigate near-field energy transfer processes between localized defects in semiconductors, which couples first principle electronic structure calculations and a nonrelativistic quantum…
This paper presents a robust and efficient very high-order scheme for compressible flow simulation, addressing critical limitations of existing high-order methods. The proposed scheme combines the compact gas-kinetic scheme (CGKS) with an…
Open-source simulation frameworks are evolving rapidly to provide accessible tools for the numerical solution of partial differential equations. Modern finite element (FEM) software such as FEniCS, Firedrake, or dune-fem alleviates the need…
We investigate how the properties of epidemic networks change depending on the availability of different types of data on a disease outbreak. This is achieved by introducing mathematical and computational methods that estimate the…
We present a practical and computationally effective Ito-Taylor expansion based stochastic simulation framework for modeling rotational optomechanics experiments. By developing a model using this framework, we could capture the nonlinear…
Light-matter dynamics in topological quantum materials enables ultralow-power, ultrafast devices. A challenge is simulating multiple field and particle equations for light, electrons, and atoms over vast spatiotemporal scales on Exaflop/s…
Fluctuations of local fields are crucial for the prediction of failure in random composites across different scales as well as estimating the inelastic behaviour of it. This can be quantified statistically through second moments of the…
Real-time time-dependent density functional theory (rt-TDDFT) is a well-established method for studying the dynamic response of matter in the femtosecond or optical range. In this method, the Kohn-Sham (KS) wave functions are propagated…
Divertor targets in magnetic confinement fusion devices must be designed to handle extreme heat loads. Fast approximation of heat loads with FLARE based on field line reconstruction from an unstructured flux tube mesh is utilized in…
Modeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spectroscopy, photochemistry, and ultrafast science. Yet, while…
AFSI is a novel, open-source fluid-structure interaction (FSI) solver that extends the capabilities of the FEniCS finite element library through an immersed boundary (IB) framework. Designed to simulate large deformations in hyperelastic…
Developing fast regression models (surrogate/metamodels) from DEM data is key for practical industrial application to allow real-time evaluations. However, benchmarking different models is often overlooked in particle technology for…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
This work introduces a hybrid approach that combines the Proper Generalised Decomposition (PGD) with deep learning techniques to provide real-time solutions for parametrised mechanics problems. By relying on a tensor decomposition, the…
The era of exascale computing presents both exciting opportunities and unique challenges for quantum mechanical simulations. Although the transition from petaflops to exascale computing has been marked by a steady increase in computational…
The ability to rapidly detect hydrogen gas upon occurrence of a leak is critical for the safe large-scale implementation of hydrogen (energy) technologies. However, to date, no technically viable sensor solution exists that meets the…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…
This work introduces a reduced-order model for plate structures with periodic micro-structures by coupling self-consistent clustering analysis (SCA) with the Lippmann-Schwinger equation, enabling rapid multiscale homogenisation of…
Free energy perturbation (FEP) is considered the gold-standard simulation method for estimating small molecule binding affinity, a quantity of vital importance to drug discovery. The accuracy of FEP critically depends on an accurate model…