Related papers: Physics-Driven Construction of Compact Primitive G…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
In spite of numerous scientific and practical applications, there is still no comprehensive theoretical description of the nuclear fission process based solely on protons, neutrons and their interactions. The most advanced simulations of…
This work examines the problem of using finite Gaussian mixtures (GM) probability density functions in recursive Bayesian peer-to-peer decentralized data fusion (DDF). It is shown that algorithms for both exact and approximate GM DDF lead…
A robust density fitting method for calculating Coulomb matrix elements over Bloch functions based on calculation of two- and three-center matrix elements of the Ewald potential is described and implemented in a Gaussian orbital basis in…
We present a surrogate material model for generating microstructure samples reproducing the morphology of the real material. The generator is based on Gaussian random fields, with a Mat\'ern kernel and a topological support field defined…
Simulation of mesoscopic nanostructures is a central challenge in condensed matter physics and device applications. First-principles methods provide accurate electronic structures but are computationally prohibitive for large systems, while…
Gamow shell model (GSM) is usually performed within the Woods-Saxon (WS) basis in which the WS parameters need to be determined by fitting experimental single-particle energies including their resonance widths. In the multi-shell case, such…
Foundation models are at the forefront of an increasing number of critical applications. In regards to technologies such as additive manufacturing (AM), these models have the potential to dramatically accelerate process optimization and, in…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
The quantum simulation of real molecules and materials is one of the most highly anticipated applications of quantum computing. Algorithms for simulating electronic structure using a first-quantized plane wave representation are especially…
A systematic approach based on the principles of supervised learning and design of experiments concepts is introduced to build a surrogate model for estimating the optical properties of fractal aggregates. The surrogate model is built on…
Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is free of empirically tuned parameters, and (iii) exhibits low…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Physics simulations have become fundamental tools to study myriad engineering systems. As physics simulations often involve simplifications, their outputs should be calibrated using real-world data. In this paper, we present a…
In contact mechanics computation, the constraint conditions on the contact surfaces are typically enforced by the Lagrange multiplier method, resulting in a saddle point system. The mortar finite element method is usually employed to…
Perturbative, or effective field theory (EFT)-based, full-shape analyses of galaxy clustering data involve ``nuisance parameters'' to capture various observational effects such as the galaxy-dark matter connection (galaxy bias). We present…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
The multiconfiguration Dirac-Hartree-Fock (MCDHF) model has been employed to calculate the expectation values for the hyperfine splittings of the 5d96s2 2D3/2 and 5d96s2 2D5/2 levels of atomic gold. One-, two-, and three-body electron…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…