Related papers: ELSI -- An Open Infrastructure for Electronic Stru…
We present a loosely-coupled partitioned scheme for a benchmark problem in fluid-composite structure interaction. The benchmark problem proposed here consists of an incompressible, viscous fluid interacting with a composite structure that…
Electrode-electrolyte interfaces are crucial for electrochemical energy conversion and storage. At these interfaces, the liquid electrolytes form electrical double layers (EDLs). However, despite more than a century of active research, the…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
We analyze the problem of determining the electronic ground state within O(N) schemes, focusing on methods in which the total energy is minimized with respect to the density matrix. We note that in such methods a crucially important…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
The standardization of an interface for dense linear algebra operations in the BLAS standard has enabled interoperability between different linear algebra libraries, thereby boosting the success of scientific computing, in particular in…
Fine structure analysis of core electron excitation spectra is a cornerstone characterization technique across the physical sciences. Spectra are most commonly measured with synchrotron radiation and X-ray spot sizes on the {\mu}m to mm…
This paper proposes localized subspace iteration (LSI) methods to construct generalized finite element basis functions for elliptic problems with multiscale coefficients. The key components of the proposed method consist of the localization…
The exact solution of the Schrodinger equation for atoms, molecules and extended systems continues to be a "Holy Grail" problem for the field of atomic and molecular physics since inception. Recently, breakthroughs have been made in the…
Micro-Electro-Mechanical Systems (MEMS) normally have fixed or moving structures (plates or array of thin beams) with cross-sections of the order of microns and lengths of the order of tens or hundreds of microns. Electrostatic forces play…
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
Electroencephalography (EEG) provides a non-invasive window into brain activity, offering high temporal resolution crucial for understanding and interacting with neural processes through brain-computer interfaces (BCIs). Current dual-stream…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…
Solving complex fluid-structure interaction (FSI) problems, which are described by nonlinear partial differential equations, is crucial in various scientific and engineering applications. Traditional computational fluid dynamics based…
Tensor network methods provide a scalable solution to represent high-dimensional data. However, their efficacy is often limited by static, expert-defined structures that fail to adapt to evolving data correlations. We address this…
We propose a computational framework for vascular fluid-structure interaction (FSI), focusing on biomechanical modeling, geometric modeling, and solver technology. The biomechanical model is constructed based on the unified continuum…
Structural monitoring for complex built environments often suffers from mismatch between design, laboratory testing, and actual built parameters. Additionally, real-world structural identification problems encounter many challenges. For…
As the core determinant of lithium-ion battery performance, electrode materials play a crucial role in defining the battery's capacity, cycling stability, and durability. During charging and discharging, electrode materials undergo complex…