计算物理
We develop an accurate, highly efficient and scalable random batch Ewald (RBE) method to conduct simulations in the isothermal-isobaric ensemble (the NPT ensemble) for charged particles in a periodic box. After discretizing the Langevin…
Parameter reconstructions are indispensable in metrology. Here, the objective is to to explain $K$ experimental measurements by fitting to them a parameterized model of the measurement process. The model parameters are regularly determined…
Recovering the transmission matrix of a disordered medium is a challenging problem in disordered photonics. Usually, its reconstruction relies on a complex inversion that aims at connecting a fully-controlled input to the deterministic…
The use of Euler-Lagrange methods on unstructured grids extends their application area to more versatile setups. However, the lack of a regular topology limits the scalability of distributed parallel methods, especially for routines that…
Machine learning (ML) force fields are one of the most common applications of ML methods in the field of physical and chemical science. In the optimal case, they are able to reach accuracy close to the first principles methods with…
We analyze the time-reversible mechanics of two irreversible simulation types. The first is a dissipative one-dimensional heat-conducting oscillator exposed to a temperature gradient in a three-dimensional phase space with coordinate $q$,…
This work is concerned with the development of a numerical modelling approach for studying the time-accurate response of aerospace fasteners subjected to high electrical current loading from a simulated lightning strike. The…
Kinetic simulations of collisionless (or weakly collisional) plasmas using the Vlasov equation are often infeasible due to high resolution requirements and the exponential scaling of computational cost with respect to dimension. Recently,…
We propose a Machine Learning (ML) non-Markovian closure modeling framework for accurate predictions of statistical responses of turbulent dynamical systems subjected to external forcings. One of the difficulties in this statistical closure…
Generally, multi-particle spring system is an important and widely used physical model. However, with the increase of the number of particles, the difficulty of solving the kinematic trajectory of the particles becomes more and more…
This work outlines a diffuse interface method for the study of fracture and fragmentation in ductile metals at high strain-rates in Eulerian finite volume simulations. The work is based on an existing diffuse interface method capable of…
Electrolyte filling is a time-critical step during battery manufacturing that also affects the battery performance. The underlying physical phenomena during filling mainly occur on the pore scale and are hard to study experimentally. In…
Medical imaging quantitative features had once disputable usefulness in clinical studies. Nowadays, advancements in analysis techniques, for instance through machine learning, have enabled quantitative features to be progressively useful in…
We present a butterfly-compressed representation of the Hadamard-Babich (HB) ansatz for the Green's function of the high-frequency Helmholtz equation in smooth inhomogeneous media. For a computational domain discretized with $N_v$…
When a plane electromagnetic wave impinges upon a diffraction grating or other periodic structures, reflected and transmitted waves propagate away from the structure in different radiation channels. A diffraction anomaly occurs when the…
Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) has an unfavorable scaling with respect to the electron number or at high temperatures. The evaluation of the ground-state density in KSDFT can be replaced by the…
Semi-implicit time-stepping schemes for atmosphere and ocean models require elliptic solvers that work efficiently on modern supercomputers. This paper reports our study of the potential computational savings when using mixed precision…
The great challenge with biological membrane systems is the wide range of scales involved, from nanometers and picoseconds for individual lipids, to the micrometers and beyond millisecond for cellular signalling processes. While…
In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…
MXenes represent one of the largest class of 2D materials with promising applications in many fields and their properties tunable by the surface group composition. Raman spectroscopy is expected to yield rich information about the surface…