Related papers: Solvers for Large-Scale Electronic Structure Theor…

Elliptic equations play a crucial role in turbulence models for magnetic confinement fusion. Regardless of the chosen modeling approach - whether gyrokinetic, gyrofluid, or drift-fluid - the Poisson equation and Amp\`{e}re's law lead to…

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…

Tropical algebra, including max-plus, min-plus, and related idempotent semirings, provides a unifying framework in which many optimization problems that are nonlinear in classical algebra become linear. This property makes tropical methods…

We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems. Meta-GGA functionals depend on the…

An open-source middleware EigenKernel was developed for use with parallel generalized eigenvalue solvers or large-scale electronic state calculation to attain high scalability and usability. The middleware enables the users to choose the…

We develop and implement a formalism which enables calculating the analytical gradients of particle-hole random-phase approximation (RPA) ground-state energy with respect to the atomic positions within the atomic orbital basis set…

In many statistical learning problems, the target functions to be optimized are highly non-convex in various model spaces and thus are difficult to analyze. In this paper, we compute \emph{Energy Landscape Maps} (ELMs) which characterize…

Elliptic partial differential equations on surfaces play an essential role in geometry, relativity theory, phase transitions, materials science, image processing, and other applications. They are typically governed by the Laplace-Beltrami…

We present ELSA, a practical solution for creating deep networks that can easily be deployed at different levels of sparsity. The core idea is to embed one or more sparse networks within a single dense network as a proper subset of the…

We present a unified framework for developing and analysing immersed finite element (IFE) spaces for solving typical elliptic interface problems with interface independent meshes. This framework allows us to construct a group of new IFE…

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…

The Extreme Learning Machine (ELM) technique is a machine learning approach for constructing feed-forward neural networks with a single hidden layer and their models. The ELM model can be constructed while being trained by concurrently…

We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…

Efficient spectrum management in massive-scale wireless networks is increasingly challenged by explosive action spaces and the computational intractability of traditional optimization. This study proposes a Large-Scale LLM-Driven Spectrum…

The high beam current and sub-angstrom resolution of aberration-corrected scanning transmission electron microscopes has enabled electron energy loss spectroscopic (EELS) mapping with atomic resolution. These spectral maps are often…

Conventional classical solvers are commonly used for solving matrix equation systems resulting from the discretization of SIEs in computational electromagnetics (CEM). However, the memory requirement would become a bottleneck for classical…

We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…

The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…

Electronic stopping (ES) of energetic atoms is not taken care of by the interatomic potentials used in molecular dynamics (MD) simulations when simulating collision cascades. The Lindhard-Scharff (LS) formula for electronic stopping is…