354 citations · 570 across the 6 of their papers we have counts for
7 papers
ASCEND: Personal AI Agents for Autonomous Scientific Computing Across HPC Clusters and GPU Workstations
J. Paul Liu, Uthpala Herath, Andrew Petersen
Traditional scientific computing requires researchers to translate intent into environment configuration, resource requests, and executable jobs, then diagnose failures from schedu…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Solvers for Large-Scale Electronic Structure Theory: ELPA and ELSI
Petr Karpov, Andreas Marek, Tobias Melson +14
In this contribution, we give an overview of the ELPA library and ELSI interface, which are crucial elements for large-scale electronic structure calculations in FHI-aims. ELPA is…
Stability and diffusion of oxygen vacancies in LaNiO: a DMFT study
Uthpala Herath, Vijay Singh, Soumya S. Bhat +2
Manipulating oxygen vacancies in strongly correlated rare-earth nickelate perovskites (RNiO) enables the tuning of their elusive metal-insulator transition (MIT), providing a b…
MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties of Bulk and 2D Materials
Sobhit Singh, Logan Lang, Viviana Dovale-Farelo +4
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix () obtained from any ab-initio…
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
Vijay Singh, Uthpala Herath, Benny Wah +3
Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density function…