Computational Physics
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…
We demonstrate that embedding physics-driven constraints into machine learning process can dramatically improve accuracy and generalizability of the resulting model. Physics-informed learning is illustrated on the example of analysis of…
This work is dedicated to computer modeling of the parameters of a tungsten converter for studying the processes of radiation damage during the interaction of ionizing radiation with solutions of organic dyes. Simulation was carried out in…
Evolving the size distribution of solid aggregates challenges simulations of young stellar objects. Among other difficulties, generic formulae for stability conditions of explicit solvers provide severe constrains when integrating the…
We introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation values. This is achieved by rewriting the electronic density…
In this work, the projection-based embedded discrete fracture model (pEDFM) for corner-point grid (CPG) geometry is developed for simulation of flow and heat transfer in fractured porous media. Unlike classical embedded discrete fracture…
Diffuse optical tomography (DOT) utilises near-infrared light for imaging spatially distributed optical parameters, typically the absorption and scattering coefficients. The image reconstruction problem of DOT is an ill-posed inverse…
Classical molecular dynamics simulations are based on solving Newton's equations of motion. Using a small timestep, numerical integrators such as Verlet generate trajectories of particles as solutions to Newton's equations. We introduce…
We simulate solid particles moving in the two-dimensional channel with the Poiseuille flow. We found that the collective chain excitation emerges with the increasing number of particles in the chain. We measured the spectrum of the chain…
Reconstructing spectral functions from Euclidean Green's functions is an important inverse problem in physics. The prior knowledge for specific physical systems routinely offers essential regularization schemes for solving the ill-posed…
The study of uncertainty propagation poses a great challenge to design numerical solvers with high fidelity. Based on the stochastic Galerkin formulation, this paper addresses the idea and implementation of the first flux reconstruction…
Discretizing a distribution function in a phase space for an efficient quantum dynamics simulation is a non-trivial challenge, in particular for a case that a system is further coupled to environmental degrees of freedom. Such open quantum…
The flexoelectric behaviors of solids under high strain gradient can be distinct from that under low strain gradient. Using the generalized Bloch theorem, we investigate theoretically the transversal flexoelectric effects in bent MgO…