Related papers: The Finite Difference Time Domain Method for Compu…
In this work, a subdiffusion equation with constant time delay $\tau$ is considered. First, the regularity of the solution to the considered problem is investigated, finding that its first-order time derivative exhibits singularity at…
Recently, thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] has been demonstrated to be an efficient and accurate electronic structure method for studying the ground-state…
I present a theoretical model of a quantum statistical ensemble for which, unlike in conventional physics, the total number of particles is extremely small. The thermodynamical quantities are calculated by taking a small $N$ by virtue of…
While in relativity theory space evolves over time into a single entity known as spacetime, quantum theory lacks a standard notion of how to encapsulate the dynamical evolution of a quantum state into a single "state over time". Recently it…
We describe how to implement the time-dependent variational principle for matrix product states in the thermodynamic limit for nonuniform lattice systems. This is achieved by confining the nonuniformity to a (dynamically growable) finite…
Implant the thoughtway of thermostatistics in quantum mechanics, set up the new finite temperature Schr\"odinger equation, define the pure-state free energy, and revise the microscopic entropy introduced by Wu, et al.
We introduce a method "DMT" for approximating density operators of 1D systems that, when combined with a standard framework for time evolution (TEBD), makes possible simulation of the dynamics of strongly thermalizing systems to arbitrary…
Non-Fourier heat conduction models assume wave-like behavior does exist in the heat conduction process. Based on this wave-like behavior, thermal conduction controlled in a one-dimensional periodical structure, named thermal wave crystal,…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
It is known that the digital waveguide (DW) method for solving the wave equation numerically on a grid can be manipulated into the form of the standard finite-difference time-domain (FDTD) method (also known as the ``leapfrog'' recursion).…
Ensemble Density Functional Theory (EDFT) is a promising extension to Density Functional Theory (DFT) for calculating excited states. While Kohn-Sham eigenvalue differences underestimate gaps, EDFT has been shown to provide more accurate…
We investigate the full functional form of the first passage time density (FPTD) of a tracer particle in a single-file diffusion (SFD) system whose population is: (i) homogeneous, i.e., all particles having the same diffusion constant and…
We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise $\ell_1$ regularization to the free energy of the quantum system. Based on the…
In this article, we develop comprehensive frequency domain methods for estimating and inferring the second-order structure of spatial point processes. The main element here is on utilizing the discrete Fourier transform (DFT) of the point…
Path integrals are usually formulated in discrete Euclidean time using the Trotter formula. We propose a new method to study discrete quantum systems, in which we work directly in the Euclidean time continuum. The method is of general…
The trace of the heat kernel in a (D+1)-dimensional Euclidean spacetime (integer D > 1) is used to derive the free energy in finite temperature field theory. The spacetime presents a D-dimensional compact space (domain) with a…
This paper presents a direct solution technique for the scattering of time-harmonic waves from a bounded region of the plane in which the wavenumber varies smoothly in space.The method constructs the interior Dirichlet-to-Neumann (DtN) map…
We develop numerical methods for reaction-diffusion systems based on the equations of fluctuating hydrodynamics (FHD). While the FHD formulation is formally described by stochastic partial differential equations (SPDEs), it becomes similar…
We develop and analyze a method, density tracking by quadrature (DTQ), to compute the probability density function of the solution of a stochastic differential equation. The derivation of the method begins with the discretization in time of…
Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size and temperature. However, the lack of the numerically…