Related papers: Fast method for force computations in electronic s…
The Born--Oppenheimer approximation is the standard tool for the study of molecular systems. It is founded on the observation that the energy scale of the electron dynamics in a molecule is larger than that of the nuclei. A very similar…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
We present a detailed analysis of the impact on modular exponentiation of architectural features and possible concurrent gate execution. Various arithmetic algorithms are evaluated for execution time, potential concurrency, and space…
We present an NPT extension of Ewald summation with prolates (ESP), a spectrally accurate and scalable particle-mesh method for molecular dynamics simulations of periodic, charged systems. Building on the recently introduced ESP framework,…
We present the construction of an exponentially accurate time-dependent Born-Oppenheimer approximation for molecular quantum mechanics. We study molecular systems whose electron masses are held fixed and whose nuclear masses are…
Electronic structure is ubiquitously obtained via density functional theory (DFT), where the charge density plays a central role. This work presents EdenGNN (Equivariant Density Graph Neural Network), a machine learning (ML) charge density…
We present an efficient method to mix well converged ab initio forces with simpler and faster ones in molecular dynamics. While the cheap forces are evaluated every time step, the converged ones correct the trajectory only every n time…
With the advancements in computing technology and web-based applications, data is increasingly generated in multi-dimensional form. This data is usually sparse due to the presence of a large number of users and fewer user interactions. To…
The confluence of state-of-the-art electronic-structure computations and modern synthetic materials growth techniques is proving indispensable in the search for and discovery of new functionalities in oxide thin films and heterostructures.…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
Following the approach of Yu, Singh, and Krakauer [Phys. Rev. B 43 (1991) 6411] we extended the linearized augmented plane wave code WIEN of Blaha, Schwarz, and coworkers by the evaluation of forces. In this paper we describe the approach,…
Structural identifiability analysis of fractional-order equivalent circuit models (FO-ECMs), obtained through electrochemical impedance spectroscopy (EIS) is still a challenging problem. No peer-reviewed analytical or numerical proof does…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
We derive a Ewald decomposition for the Stokeslet in planar periodicity and a novel PME-type O(N log N) method for the fast evaluation of the resulting sums. The decomposition is the natural 2P counterpart to the classical 3P decomposition…
Participation factors (PFs) quantify the interaction between system modes and state variables, and they play a crucial role in various applications such as modal analysis, model reduction, and control design. With increasing system…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…
We discuss a generalization of the Cohn-Umans method, a potent technique developed for studying the bilinear complexity of matrix multiplication by embedding matrices into an appropriate group algebra. We investigate how the Cohn-Umans…
We describe a numerical method to compute Casimir forces in arbitrary geometries, for arbitrary dielectric and metallic materials, with arbitrary accuracy (given sufficient computational resources). Our approach, based on well-established…
An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of the Evjen's method. It takes advantage of a general analysis for the potential convergence in…
A unified treatment for fast and spectrally accurate evaluation of electrostatic potentials subject to periodic boundary conditions in any or none of the three spatial dimensions is presented. Ewald decomposition is used to split the…