502 citations · 1.4k across the 18 of their papers we have counts for
19 papers
Bottom-Up Prediction of Amorphous Poly(1,3-dioxolane) using Ab Initio Reactive Machine-Learning Force Fields
Yizhi Song, Bharatha K. Gunawardana, Kriti Alam +3
Poly(1,3-dioxolane) (pDXL) is a chemically recyclable polyether that can be synthesized by living cationic ring-opening polymerization with precise control of chain length into the…
First-Principles Atomistic Structure and Dynamics of Polyethylene During High-Pressure Radical Polymerization via Machine Learning Force Fields
Bharatha K. Gunawardana, Teresa Shah, Bicha Azizova +6
Polyethylene (PE) is one of the most commonly used synthetic polymers. While the synthesis and processing protocols for PE are well established, precise experimental assignment of…
Orbitally-Resolved Mechanical Properties of Solids from Maximally Localized Wannier Functions
Ethan T. Ritz, Guru Khalsa, Hsin-Yu Ko +3
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized…
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…
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
Hsin-Yu Ko, Marcos F. Calegari Andrade, Zachary M. Sparrow +2
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By…
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…
Probe Ferroelectricity by X-ray Absorption Spectroscopy in Molecular Crystal
Fujie Tang, Xuanyuan Jiang, Hsin-Yu Ko +8
We carry out X-ray absorption spectroscopy experiment at oxygen K-edge in croconic acid (C5H2O5) crystal as a prototype of ferroelectric organic molecular solid, whose electric pol…
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…
Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics
Hsin-Yu Ko, Linfeng Zhang, Biswajit Santra +4
A comprehensive microscopic understanding of ambient liquid water is a major challenge for simulations as it simultaneously requires an accurate quantum mechanical de…
Reliable and Practical Computational Prediction of Molecular Crystal Polymorphs
Johannes Hoja, Hsin-Yu Ko, Marcus A. Neumann +3
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for…
Root-Growth of Boron Nitride Nanotubes: Experiments and \textit{Ab Initio} Simulations
Biswajit Santra, Hsin-Yu Ko, Yao-Wen Yeh +4
We have synthesized boron nitride nanotubes (BNNTs) in an arc in presence of boron and nitrogen species only, without transition metals. We find that BNNTs are often attached to pu…
Thermal Expansion in Dispersion-Bound Molecular Crystals
Hsin-Yu Ko, Robert A. DiStasio, Biswajit Santra +1
We explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular cryst…
Why does hydronium diffuse faster than hydroxide in liquid water?
Mohan Chen, Lixin Zheng, Biswajit Santra +5
Proton transfer via hydronium and hydroxide ions in water is ubiquitous. It underlies acid-base chemistry, certain enzyme reactions, and even infection by the flu. Despite two-cent…
Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical Ensemble
Lixin Zheng, Mohan Chen, Zhaoru Sun +4
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carr…
Ab initio theory and modeling of water
Mohan Chen, Hsin-Yu Ko, Richard C. Remsing +8
Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio app…
Structural properties of water confined by phospholipid membranes
Fausto Martelli, Hsin-Yu Ko, Carles Calero Borallo +1
Biological membranes are essential for the cell life and hydration water provides the driving force for their assembly and stability. Here we study the structural properties of wat…
A local order metric for condensed phase environments
Fausto Martelli, Hsin-Yu Ko, Erdal C. Oguz +1
We introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap be…
Molecular Split-Ring Resonators Based on Metal String Complexes
Yao Shen, Hsin-Yu Ko, Qing Ai +2
Metal string complexes or extended metal atom chains (EMACs) belong to a family of molecules that consist of a linear chain of directly bonded metal atoms embraced helically by fou…