Related papers: The Finite Difference Time Domain Method for Compu…
Radial Bragg gratings are commonly used to enhance light extraction from quantum emitters, but lack a well-suited, fast simulation method for optimization beyond periodic designs. To overcome this limitation, we propose and demonstrate an…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
In this paper, we develop the general formalism and properties of the spacetime density matrix, which captures correlations among different Cauchy surfaces and can be regarded as a natural generalization of the standard density matrix…
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…
In this work we present the theoretical framework for the solution of the time-dependent Schr\"{o}dinger equation (TDSE) of atomic and molecular systems under strong electromagnetic fields with the configuration space of the electron's…
In this work, we obtain the numerical temperature field to a thermally developing fluid flow inside parallel plates problem with a quantum computing method. The physical problem deals with the heat transfer of a steady state,…
In a recent paper we have suggested that the finite temperature density matrix can be computed efficiently by a combination of polynomial expansion and iterative inversion techniques. We present here significant improvements over this…
A formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory (RT-TDDFT) is presented. The electron…
We propose a method to obtain the thermal-equilibrium density matrix of a many-body quantum system using artificial neural networks. The variational function of the many-body density matrix is represented by a convolutional neural network…
Synthetic dimension platforms offer unique pathways for engineering quantum matter. We compute the phase diagram of a many-body system of ultracold atoms (or polar molecules) with a set of Rydberg states (or rotational states) as a…
Understanding many processes, e.g. fusion experiments, planetary interiors and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter (WDM) and hot dense plasma. This complex state of matter consists of a…
A finite difference method (FDM) applicable to a two dimensional (2D) quantum dot was developed as a non-conventional approach to the theoretical understandings of quantum devices. This method can be applied to a realistic potential with an…
Providing quantitative interpretation of coherent nonlinear microscopy images, such as third-harmonic generation (THG), is generally hampered by the complex phase-matching conditions, especially in the presence of sample linear…
This paper introduces a new approach for the computation of electromagnetic field derivatives, up to any order, with respect to the material and geometric parameters of a given geometry, in a single Finite-Difference Time-Domain (FDTD)…
We present a flexible density-matrix renormalization group approach to calculate finite-temperature spectral functions of one-dimensional strongly correlated quantum systems. The method combines the purification of the finite-temperature…
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…
We present and analyze the fermionic time evolving density matrix using orthogonal polynomials algorithm (fTEDOPA), which enables the numerically exact simulation of open quantum systems coupled to a fermionic environment. The method allows…
Solving the time-dependent quantum many-body Schr\"odinger equation is a challenging task, especially for states at a finite temperature, where the environment affects the dynamics. Most existing approximating methods are designed to…
We present a proof of concept for solving a 1+1D complex-valued, delay partial differential equation (PDE) that emerges in the study of waveguide quantum electrodynamics (QED) by adapting the finite-difference time-domain (FDTD) method. The…
Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…