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The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and sampling in the eigenbasis of electronic structure Hamiltonians…
We develop an algorithm for i) computing generalized regular $k$-point grids, ii) reducing the grids to their symmetrically distinct points, and iii) mapping the reduced grid points into the Brillouin zone. The algorithm exploits the…
This article examines a linear-quadratic elliptic optimal control problem in which the cost functional and the state equation involve a highly oscillatory periodic coefficient $A^\varepsilon$. The small parameter $\varepsilon>0$ denotes the…
As a consequence of Bloch's theorem, the numerical computation of the fermionic ground state density matrices and energies of periodic Schrodinger operators involves integrals over the Brillouin zone. These integrals are difficult to…
We introduce a new arbitrarily high-order method for the rapid evaluation of hyperbolic potentials (space-time integrals involving the Green's function for the scalar wave equation). With $M$ points in the spatial discretization and $N_t$…
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…
Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exist. Here we present an efficient numerical scheme for fluids…
We introduce a general purpose algorithm for rapidly computing certain types of oscillatory integrals which frequently arise in problems connected to wave propagation and general hyperbolic equations. The problem is to evaluate numerically…
In spatially periodic Hermitian systems, such as electronic systems in crystals, the band structure is described by the band theory in terms of the Bloch wave functions, which reproduce energy levels for large systems with open boundaries.…
Interpolating scaling functions give a faithful representation of a localized charge distribution by its values on a grid. For such charge distributions, using a Fast Fourier method, we obtain highly accurate electrostatic potentials for…
We propose an efficient algorithm for the evaluation of the potential and its gradient of gravitational/electrostatic $N$-body systems, which we call particle mesh multipole method (PMMM or PM$^3$). PMMM can be understood both as an…
Reduced Bloch mode expansion is presented for fast periodic media band structure calculations. The expansion employs a natural basis composed of a selected reduced set of Bloch eigenfunctions. The reduced basis is selected within the…
A new, computationally- and statistically-efficient algorithm, the Fast $\chi^2$ algorithm, can find a periodic signal with harmonic content in irregularly-sampled data with non-uniform errors. The algorithm calculates the minimized…
We propose an efficient, accurate method to integrate the basins of attraction of a smooth function defined on a general discrete grid, and apply it to the Bader charge partitioning for the electron charge density. Starting with the…
Propagation of high-frequency wave in periodic media is a challenging problem due to the existence of multiscale characterized by short wavelength, small lattice constant and large physical domain size. Conventional computational methods…
In this work, we present a quantum algorithm for ground-state energy calculations of periodic solids on error-corrected quantum computers. The algorithm is based on the sparse qubitization approach in second quantization and developed for…
We study numerically the Bloch electron wave-packet dynamics in periodic potentials to simulate laser-solid interactions. We introduce a quasi-classical model in the \emph{k} space combined with the energy band structure to understand the…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
In this investigation, we propose several algorithms to recover the location and intensity of a radiation source located in a simulated 250 m x 180 m block in an urban center based on synthetic measurements. Radioactive decay and detection…
We present an automatic, high-order accurate, and adaptive Brillouin zone integration algorithm for the calculation of the optical conductivity with a non-zero but small broadening factor $\eta$, focusing on the case in which a Hamiltonian…