计算物理
In this study, by attempting to resolve the angular complication during the particle generation for the muon tomography applications in the GEANT4 simulations, we exhibit an unconventional methodology that is hinged on the direction…
The HF-GKBA offers an approximate numerical procedure for propagating the two-time non-equilibrium Green's function(NEGF). Here we compare the HF-GKBA to exact results for a variety of systems with long and short-range interactions,…
We propose further development of the resonant mode coupling approximation for the calculation of optical spectra of stacked periodic nanostructures in terms of the scattering matrix. We previously showed that given the resonant input and…
A general control policy framework based on deep reinforcement learning (DRL) is introduced for closed-loop decision making in subsurface flow settings. Traditional closed-loop modeling workflows in this context involve the repeated…
We study the rotations of a heavy string (helicoseir) about a vertical axis with one free endpoint and with arbitrary density, under the action of the gravitational force. We show that the problem can be transformed into a nonlinear…
Markov-chain Monte Carlo algorithms rely on trial moves that are either rejected or accepted based on certain criteria. Here, we provide an efficient algorithm to generate random rotation matrices in four dimensions (4D) covering an…
We take into account the dynamics of three types of models of rotating galaxies in polar coordinates in a rotating frame. Due to non-axisymmetric potential perturbations, the angular momentum varies with time, and the kinetic energy depends…
Ferroelectricity, anti-ferromagnetism (AFM) and quantum anomalous Hall effect (QAHE) are three fundamental phenomena in the field of condensed matter physics, which could enable the realization of novel devices and thus attracts great…
Finite size error is commonly removed from coupled cluster theory calculations by $N^{-1}$ extrapolations over correlation energy calculations of different system sizes ($N$), where the $N^{-1}$ scaling comes from the total energy. However,…
We introduce a new numerical method for the time-dependent Maxwell equations on unstructured meshes in two space dimensions. This relies on the introduction of a new mesh, which is the barycentric-dual cellular complex of the starting…
Phosphorus has diverse chemical bonds and even in its two-dimensional form there are three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet phosphorene (Violet-P). Due to the complexity of these…
In Monte Carlo simulations, proposed configurations are accepted or rejected according to an acceptance ratio, which depends on an underlying probability distribution and an a priori sampling probability. By carefully selecting the…
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Interpretation of…
We demonstrate how to apply the tensor-train format to solve the time-independent Schr\"{o}dinger equation for quasi one-dimensional excitonic chain systems with and without periodic boundary conditions. The coupled excitons and phonons are…
WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228, 229-244 (2018)] which dealt with quantum…
There has been budding demand for the fast, reliable, inexpensive, non-invasive, sensitive, and compact sensors with low power consumption in various fields, such as defence, chemical sensing, health care, and safe environment monitoring…
The nucleation of crystals is a prominent phenomenon in science and technology that still lacks a full atomic-scale understanding. Much work has been devoted to identifying order parameters able to track the process, from the inception of…
Next-generation exascale machines with extreme levels of parallelism will provide massive computing resources for large scale numerical simulations of complex physical systems at unprecedented parameter ranges. However, novel numerical…
The introduction of Neural Quantum States (NQS) has recently given a new twist to variational Monte Carlo (VMC). The ability to systematically reduce the bias of the wave function ansatz renders the approach widely applicable. However,…
Coarse-grained (CG) molecular simulations have become a standard tool to study molecular processes on time- and length-scales inaccessible to all-atom simulations. Parameterizing CG force fields to match all-atom simulations has mainly…