147 citations · 495 across the 13 of their papers we have counts for
13 papers
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems
Jianhang Xu, Ruiyi Zhou, Tao E. Li +3
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical syst…
Electronic Excitation Response of DNA to High-energy Proton Radiation in Water
Christopher Shepard, Dillon Yost, Yosuke Kanai
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…
First-Principles Demonstration of Non-adiabatic Thouless Pumping of Electrons in A Molecular System
Ruiyi Zhou, Dillon C. Yost, Yosuke Kanai
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 w…
Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations
Jianhang Xu, Ruiyi Zhou, Zhen Tao +4
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approxima…
Electron dynamics in extended systems within real-time time-dependent density functional theory
Alina Kononov, Cheng-Wei Lee, Tatiane Pereira dos Santos +10
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe…
Ab Initio Bethe-Salpeter Equation Approach to Neutral Excitations in Molecules with Numeric Atom-Centered Orbitals
Chi Liu, Jan Kloppenburg, Xinguo Ren +3
The Bethe-Salpeter equation (BSE) based on GW quasiparticle levels is a successful approach for calculating the optical gaps and spectra of solids and also for predicting the neutr…
Propagation of maximally localized Wannier functions in real-time TDDFT
Dillon C. Yost, Yi Yao, Yosuke Kanai
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 ex…
K-shell Core Electron Excitations in the Electronic Stopping of Protons in Water
Yi Yao, Dillon C. Yost, Yosuke Kanai
Developing a detailed understanding for the role of core electron excitation in liquid water under proton irradiation has become important due to the growing use of proton beams in…
Examining real-time TDDFT non-equilibrium simulations for the calculation of electronic stopping power
Dillon C. Yost, Yi Yao, Yosuke Kanai
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 sign…
Electronic stopping for protons and α particles from first-principles electron dynamics: The case of silicon carbide
Dillon C. Yost, Yosuke Kanai
We present the first-principles determination of electronic stopping power for protons and α particles in a semiconductor material of great technological interest: silicon carbide.…
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites
Chi Liu, William Huhn, Ke-Zhao Du +6
For a class of 2D hybrid organic-inorganic perovskite semiconductors based on -conjugated organic cations, we predict quantitatively how varying the organic and inorganic compon…
Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition: The Case of Phosphorene
Kyle G. Reeves, Yi Yao, Yosuke Kanai
Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, es…
Role of Exchange in Density Functional Theory for Weakly-Interacting Systems: Quantum Monte Carlo Analysis of Electron Density and Interaction Energy
Yosuke Kanai, Jeffrey C. Grossman
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-mo…