Related papers: Solvers for Large-Scale Electronic Structure Theor…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
As modern massively parallel clusters are getting larger with beefier compute nodes, traditional parallel eigensolvers, such as direct solvers, struggle keeping the pace with the hardware evolution and being able to scale efficiently due to…
All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model formulations, both nonlinear eigenvalue problem and…
Large language models (LLMs) are increasingly deployed under the Model-as-a-Service (MaaS) paradigm. To meet stringent quality-of-service (QoS) requirements, existing LLM serving systems disaggregate the prefill and decode phases of…
In (relativistic) electronic structure methods, the quaternion matrix eigenvalue problem and the linear response (Bethe-Salpeter) eigenvalue problem for excitation energies are two frequently encountered structured eigenvalue problems.…
Despite of its huge successes in vast amount of applications, the Kohn-Sham scheme of density functional theory (DFT-Kohn-Sham) has not been able to get reliable ionization potentials (IP) for semiconductors, due to self-interaction error…
While mechanistic interpretability has developed powerful tools to analyze the internal workings of Large Language Models (LLMs), their complexity has created an accessibility gap, limiting their use to specialists. We address this…
We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
The predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software…
In this work, Entropy-Stable (ES) schemes are formulated for the multicomponent compressible Euler equations. Entropy-conservative (EC) and ES fluxes are derived. Particular attention is paid to the limit case of zero partial densities…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
One of the major issues in the computational mechanics is to take into account the geometrical complexity. To overcome this difficulty and to avoid the expensive mesh generation, geometrically unfitted methods, i.e. the numerical methods…
Ensemble Kalman Inversion (EKI) methods are a family of iterative methods for solving weighted least-squares problems, especially those arising in scientific and engineering inverse problems in which unknown parameters or states are…
Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…
In the present study, we consider the Extra-Membrane-Intra model (EMI) for the simulation of excitable tissues at the cellular level. We provide the (possibly large) system of partial differential equations (PDEs), equipped with ad hoc…
Motivation: Surface generation and visualization are some of the most important tasks in biomolecular modeling and computation. Eulerian solvent excluded surface (ESES) software provides analytical solvent excluded surface (SES) in the…
Fluid-structure interaction (FSI) simulation of biological systems presents significant computational challenges, particularly for applications involving large structural deformations and contact mechanics, such as heart valve dynamics.…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…