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We present an accurate and efficient real-space formulation of the Hellmann-Feynman stress tensor for $\mathcal{O}(N)$ Kohn-Sham density functional theory (DFT). While applicable at any temperature, the formulation is most efficient at high…
We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path…
The Landauer approach provides a conceptually simple way to calculate the intrinsic thermoelectric (TE) parameters of materials from the ballistic to the diffusive transport regime. This method relies on the calculation of the number of…
Making use of the effective field theory expansion recently developed by the authors, we compute the electromagnetic form factors of the deuteron analytically to next-to-leading order (NLO). The computation is rather simple, and involves…
Optical force responses underpin nanophotonic actuator design, which requires a large number of force simulations to optimize structures. Commonly used computation methods, such as the finite-difference time-domain (FDTD) method, are…
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we introduce HamGNN-DM, a machine learning model designed to…
In [C. Mouhot and L. Pareschi, "Fast algorithms for computing the Boltzmann collision operator," Math. Comp., to appear; C. Mouhot and L. Pareschi, C. R. Math. Acad. Sci. Paris, 339 (2004), pp. 71-76], fast deterministic algorithms based on…
Estimating force constants for crystal structures is crucial for calculating various phonon-related properties. However, this task becomes particularly challenging when dealing with a large number of atoms or when third- and higher-order…
We present concise, computationally efficient formulas for several quantities of interest -- including absorbed and scattered power, optical force (radiation pressure), and torque -- in scattering calculations performed using the…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…
The simulation of electrical discharges has been attracting a great deal of attention. In such simulations, the electric field computation dominates the computational time. In this paper, we propose a fast tree algorithm that helps to…
We propose an efficient algorithm for density fitting of Bloch waves for Hamiltonian operators with periodic potential. The algorithm is based on column selection and random Fourier projection of the orbital functions. The computational…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
Using a multiple scattering technique, we derived closed-form expressions for effective constitutive parameters and electro/magneto-strictive tensor components for 2D bi-anisotropic metamaterials. Using the principle of virtual work, we…