7.7k citations · 9.9k across the 18 of their papers we have counts for
18 papers
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…
Substrate Induced van der Waals Force Effect on the Stability of Violet Phosphorous
Sarabpreet Singh, Mahdi Ghafariasl, Hsin-Yu Ko +4
The van der Waals (vdWs) forces between monolayers has been a unique distinguishing feature of exfoliable materials since the first isolation of graphene. However, the vdWs interac…
An unambiguous and robust formulation for Wannier localization
Kangbo Li, Hsin-Yu Ko, Robert A. DiStasio +1
We provide a new variational definition for the spread of an orbital under periodic boundary conditions (PBCs) that is continuous with respect to the gauge, consistent in the therm…
Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-Iterative Orbital Localization Scheme for the Occupied Space
Eric G. Fuemmeler, Anil Damle, Robert A. DiStasio
We extend the selected columns of the density matrix (SCDM) methodology [J. Chem. Theory Comput. 2015, 11, 1463--1469]---a non-iterative procedure for generating localized occupied…
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
Hsin-Yu Ko, Biswajit Santra, Robert A. DiStasio
In the previous paper of this series [JCTC 2020, 16, 3757], we presented a theoretical and algorithmic framework based on a localized representation of the occupied space that expl…
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics I: Theory, Algorithm, and Performance
Hsin-Yu Ko, Junteng Jia, Biswajit Santra +3
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accu…