计算物理
The Time Dependent Boltzmann equation (TDBE) is a viable option to study strongly out-of-equilibrium thermalization dynamics which are becoming increasingly critical for many novel physical applications like Ultrafast thermalization,…
Controlling the evolution of nonequilibrium systems to minimize dissipated heat or work is a key goal for designing nanodevices, both in nanotechnology and biology. Progress in computing optimal protocols has thus far been limited to either…
Spectral reconstructions provide rigorous means to remove the Gibbs phenomenon and accelerate the convergence of spectral solutions in non-smooth differential equations. In this paper, we show the concurrent emergence of truncated…
In most of standard Finite Element (FE) codes it is not easy to calculate dispersion relations from periodic materials. Here we propose a new strategy to calculate such dispersion relations with available FE codes using user element…
High order reconstruction in the finite volume (FV) approach is achieved by a more fundamental form of the fifth order WENO reconstruction in the framework of orthogonally-curvilinear coordinates, for solving the hyperbolic conservation…
The linear micro-instabilities driving turbulent transport in magnetized fusion plasmas (as well as the respective nonlinear saturation mechanisms) are known to be sensitive with respect to various physical parameters characterizing the…
Delay-based reservoir computing has gained a lot of attention due to the relative simplicity with which this concept can be implemented in hardware. However,there is still an misconception about the relationship between the delay-time and…
The method-of-moments implementation of the electric-field integral equation yields many code-verification challenges due to the various sources of numerical error and their possible interactions. Matters are further complicated by singular…
The processes of interaction of an aqueous solution of methylene blue (MB) organic dye ($C_{16}H_{18}N_{3}SCl$ ) with gamma quanta and electrons have been investigated. A model has been developed, and the passage of electrons with an energy…
A line search in gradient-based optimization algorithm solves the problem of determining the optimal learning rate for a given gradient or search direction in a single iteration. For most problems, this is determined by evaluating different…
Molecular dynamics (MD) simulation predicts the trajectory of atoms by solving Newton's equation of motion with a numeric integrator. Due to physical constraints, the time step of the integrator need to be small to maintain sufficient…
Fermi--L\"owdin orbitals (FLO) are a special set of localized orbitals, which have become commonly used in combination with the Perdew--Zunger self-interaction correction (SIC) in the FLO-SIC method. The FLOs are obtained for a set of…
We propose a method to extend the fast on-the-fly weight determination scheme for simulated tempering to two-dimensional space including not only temperature but also pressure. During the simulated tempering simulation, weight parameters…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
Accurate numerical solutions for the Schr\"odinger equation are of utmost importance in quantum chemistry. However, the computational cost of current high-accuracy methods scales poorly with the number of interacting particles. Combining…
A Spectral Difference (SD) algorithm on tensor-product elements which solves the reacting compressible Navier-Stokes equations (NSE) is presented. The classical SD algorithm is shown to be unstable when a multispecies gas where…
Novel technologies and new materials are in high demand for future energy-efficient electronic devices to overcome the fundamental limitations of miniaturization of current silicon-based devices. Two-dimensional (2D) materials show…
We give a detailed presentation of the theory and numerical implementation of an expression for the adiabatic energy flux in extended systems, derived from density-functional theory. This expression can be used to estimate the heat…
Analog computers can be revived as a feasible technology platform for low precision, energy efficient and fast computing. We justify this statement by measuring the performance of a modern analog computer and comparing it with that of…
I present libcommute, a C++11/14/17 template library that implements a domain-specific language for easy manipulating of polynomial operators used in the quantum many-body theory, as well as a software development toolkit for exact…