Explanipedia

Excitation energy-dependent photocurrent switching in a single-molecule photodiode Open

Bing Shan, Animesh Nayak, Olivia F. Williams, Dillon C. Yost, Nicholas F. Polizzi , et al. · 2025

The direction of electron flow in molecular optoelectronic devices is dictated by charge transfer between a molecular excited state and an underlying conductor or semiconductor. For those devices, controlling the direction and reversibilit…

Erratum: “Propagation of maximally localized Wannier functions in real-time TDDFT” [J. Chem. Phys. 150, 194113 (2019)] Open

Dillon C. Yost, Yi Yao, Yosuke Kanai · 2025

Erratum to: “Propagation of maximally localized Wannier functions in real-time TDDFT”

Propagation of maximally localized Wannier functions in real-time TDDFT Open

Dillon C. Yost, Yi Yao, Yosuke Kanai · 2025

Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT simulati…

ARQUIN: Architectures for Multinode Superconducting Quantum Computers Open

James Ang, G. Carini, Yanzhu Chen, Isaac L. Chuang, M. DeMarco , et al. · 2024

Many proposals to scale quantum technology rely on modular or distributed designs wherein individual quantum processors, called nodes, are linked together to form one large multinode quantum computer (MNQC). One scalable method to construc…

Coherent Exciton-Lattice Dynamics in a 2D Metal Organochalcogenolate Semiconductor Open

Eric R. Powers, Watcharaphol Paritmongkol, Dillon C. Yost, Woo Seok Lee, Jeffrey C. Grossman , et al. · 2023

Hybrid organic-inorganic nanomaterials can exhibit transitional behavior that deviates from models developed for all-organic or all-inorganic materials systems. Here, we reveal the complexity of exciton-phonon interactions in a recently di…

Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water Open

Christopher Shepard, Dillon C. Yost, Yosuke Kanai · 2023

The lack of molecular-level understanding for the electronic excitation response of DNA to charged particle radiation, such as high-energy protons, remains a fundamental scientific bottleneck in advancing proton and other ion beam cancer t…

Architectures for Multinode Superconducting Quantum Computers Open

James S. Ang, G. Carini, Yanzhu Chen, Isaac L. Chuang, Michael Austin DeMarco , et al. · 2022

Many proposals to scale quantum technology rely on modular or distributed designs where individual quantum processors, called nodes, are linked together to form one large multinode quantum computer (MNQC). One scalable method to construct …

Emerged Metallicity in Molecular Ferromagnetic Wires Open

Yulong Huang, T. B. Mitchell, Dillon C. Yost, Yong Hu, Jason B. Benedict , et al. · 2021

Supramolecular engineering bridges molecular assembly with macromolecular charge-transfer salts, promising the design to construct supramolecular architectures that integrate cooperative properties difficult or impossible to find in conven…

Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation Open

Christopher Shepard, Ruiyi Zhou, Dillon C. Yost, Yi Yao, Yosuke Kanai · 2021

We give a perspective on simulating electronic excitation and dynamics using the real-time propagation approach to time-dependent density functional theory (RT-TDDFT) in the plane-wave pseudopotential formulation. RT-TDDFT is implemented i…

First-Principles Demonstration of Nonadiabatic Thouless Pumping of Electrons in a Molecular System Open

Ruiyi Zhou, Dillon C. Yost, Yosuke Kanai · 2021

We demonstrate nonadiabatic Thouless pumping of electrons in trans-polyacetylene in the framework of Floquet engineering using first-principles theory. We identify the regimes in which the quantized pump is operative with respect to…

Electron Dynamics From First-Principles Quantum Theory: Electronic Stopping and Wannier Function Propagation Open

Dillon C. Yost · 2020

Developing a predictive understanding of the behaviors of molecules and materials requires examination of the underlying electron dynamics. The response of quantum mechanical particles like electrons to perturbations such as ion and photon…

-Shell Core-Electron Excitations in Electronic Stopping of Protons in Water from First Principles Open

Yi Yao, Dillon C. Yost, Yosuke Kanai · 2019

Understanding the role of core-electron excitation in liquid water under proton irradiation has become important due to the growing use of proton beams in radiation oncology. Using a first-principles, nonequilibrium simulation approach bas…

Excitation energy-dependent photocurrent switching in a single-molecule photodiode Open

Bing Shan, Animesh Nayak, Olivia F. Williams, Dillon C. Yost, Nicholas F. Polizzi , et al. · 2019

Significance In optoelectronic devices based on the properties of molecular excited states, a major challenge exists in controlling wavelength-dependent properties, because of the rapid interconversion between excited states. In photoelect…

Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power Open

Dillon C. Yost, Yi Yao, Yosuke Kanai · 2017

In ion irradiation processes, electronic stopping power describes the energy transfer rate from the irradiating ion to the target material's electrons. Due to the scarcity and significant uncertainties in experimental electronic stopping p…

Electronic stopping for protons andparticles from first-principles electron dynamics: The case of silicon carbide Open

Dillon C. Yost, Yosuke Kanai · 2016

We present the first-principles determination of electronic stopping power for protons and {\alpha} particles in a semiconductor material of great technological interest: silicon carbide. The calculations are based on nonequilibrium simula…

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