Related papers: Accelerating finite-element-based projector augmen…
We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configurational forces associated with geometry optimization of both…
Derivative boundary conditions introduce challenges for mesh-free discretizations of PDEs on surfaces, especially when the domain is represented by randomly sampled point clouds. The recently developed two-step tangent-space RBF-generated…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
We propose a generalized multiscale finite element method (GMsFEM) based on clustering algorithm to study the elliptic PDEs with random coefficients in the multi-query setting. Our method consists of offline and online stages. In the…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…
Elliptic partial differential equations (PDEs) with discontinuous diffusion coefficients occur in application domains such as diffusions through porous media, electro-magnetic field propagation on heterogeneous media, and diffusion…
Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) has an unfavorable scaling with respect to the electron number or at high temperatures. The evaluation of the ground-state density in KSDFT can be replaced by the…
Accurate and fast calculations of localized surface plasmon resonances (LSPR) in metallic nanoparticles is essential for applications in sensing, nano-optics, and energy harvesting. Although full-wave numerical techniques such as the…
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called…
The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed-up plane-wave basis set electronic structure calculations. However, PAW involves approximations…
The emergence of large-scale pre-trained point cloud models has significantly advanced 3D scene understanding, but adapting these models to specific downstream tasks typically demands full fine-tuning, incurring high computational and…
Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density functional theory (rt-TDDFT) calculations with hybrid…
We introduce Flexi-VAE, a data-driven framework for efficient single-shot forecasting of nonlinear parametric partial differential equations (PDEs), eliminating the need for iterative time-stepping while maintaining high accuracy and…
This document summarizes the main concepts of the finite element (FE) theory and constitutive relations as implemented in the open-source code phase-field multiphysics materials simulator PHIMATS https://github.com/ahcomat/PHIMATS. PHIMATS…
Quantum computers open up new avenues for modelling the physical properties of materials and molecules. Density Functional Theory (DFT) is the gold standard classical algorithm for predicting these properties, but relies on approximations…
Density matrix embedding theory (DMET) is a fully quantum-mechanical embedding method which shows great promise as a method of defeating the inherent exponential cost scaling of multiconfigurational wave function-based calculations by…
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…