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Electronic Structure Theory for Electronic Excitation and Dynamics: Materials and Condensed Phase Systems
The overarching theme in our research is to develop a predictive understanding of electronic excitation and dynamics phenomena that arise from the interplay among the electrons and atoms, especially in condensed phases and other extended systems. We are particularly interested in the development and application of computational methods based on first-principles electronic structure theory for obtaining new understanding at the molecular level. Our research program is highly interdisciplinary with significant elements of chemistry, condensed matter physics, and materials science, with some aspects of applied mathematics and computer science.
Current Research Areas
Electronic structure theory for extended systems
We are interested in advancing computational methods based on first-principles electronic structure theory, particularly in the context of large-scale massively-parallel computing, in order to explore new frontiers in condensed matter sciences. In recent years, we have mostly focused our development efforts on real-time time-dependent density functional theory (RT-TDDFT) for investigating the nonequilibrium dynamics of electrons in extended systems. This effort is also coupled with the nuclear-electronic orbital (NEO) method development such that the coupled quantum dynamics of protons and electrons can be investigated in heterogeneous environments. Another key effort is the development of all-electron numeric atom-centered orbitals approach to first-principles Green's function theory, like GW and Bethe-Salpeter equation (BSE) methods, for studying electronic excitation properties.
Read recent publications in this area:
All-electron BSE@GW method with Nnumeric Atom-Centered Orbitals for Extended Periodic Systems
R. Zhou, Y. Yao, V. Blum, X. Ren, Y. Kanai
J. Chem. Theory. Comput., 21, 291 (2025)
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation using Real-Time TDDFT
N. Boyer, C. Shepard, R. Zhou, J. Xu, Y. Kanai
J. Chem. Theory. Comput., 21, 114 (2025)
Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-Time TDDFT for Extended Periodic Systems
J. Xu, R. Zhou, T. E. Li, S. Hammes-Schiffer, Y. Kanai
J. Chem. Phys., 161, 194109 (2024)
BSE@GW Prediction of Charge Transfer Exciton in Molecular Complexes: Assessment of Self-energy and Exchange-Correlation Dependence
S. Bhattacharya, J. Li, W. Yang, and Y. Kanai
J. Phys. Chem. A, 128, 6072 (2024) - Rodney J. Bartlett Festschrift issue
Efficient Exact Exchange using Wannier Functions and Other Related Developments in Planewave-Pseudopotential Implementation of RT-TDDFT
C. Shepard, R. Zhou, T. E. Carney, J. Bost, Y. Yao, Y. Kanai
J. Chem. Phys. 161, 024111 (2024)
Real-Time TDDFT for Simulating Nonequilibrium Electron Dynamics
J. Xu, T. E. Carney, R. Zhou, C. Shepard, Y. Kanai
J. Am. Chem. Soc. 146, 5011 (2024) - Invited Perspective
Efficient Exact Exchange using Wannier Functions and Other Related Developments in Planewave-Pseudopotential Implementation of RT-TDDFT
C. Shepard, R. Zhou, T. E. Carney, J. Bost, Y. Yao, Y. Kanai
J. Chem. Phys. 161, 024111 (2024)
Theory of Moment Propagation for Quantum Dynamics in Single-Particle Description
N. Boyer, C. Shepard, R. Zhou, J. Xu, Y. Kanai
J. Chem. Phys. 160, 064113 (2024)
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems
J. Xu, R. Zhou, V. Blum, T. E. Li, S. Hammes-Schiffer, Y. Kanai
Phys. Rev. Lett. 131, 238002 (2023) Editors' Suggestion
All-electron BSE@GW method for K-edge Core Electron Excitation Energies
Y. Yao, D. Golze, P. RInke, V. Blum, Y. Kanai
J. Chem. Theor. Comp. 18, 1569 (2022)
Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations
J. Xu, R. Zhou, Z. Tao, C. Malbon, V. Blum, S. Hammes-Schiffer, Y. Kanai
J. Chem. Phys. 156, 224111 (2022)
Simulating Electronic Excitation and Dynamics with Real-time Propagation Approach to TDDFT within Plane-wave Pseudopotential Formulation (Perspective)
C. Shepard, R. Zhou, D. C. Yost, Y. Yao, Y. Kanai
J. Chem. Phys. 155, 100901 (2021)
All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework
J. Hekele, Y. Yao, Y. Kanai, V. Blum, P. Kratzer
J. Chem. Phys. 155, 154801 (2021)
Dynamical Transition Orbitals: A Particle-Hole Description in Real-time TDDFT Dynamics
R. Zhou and Y. Kanai
J. Chem. Phys. 154, 054107 (2021)
All-electron Ab Initio Bethe-Salpeter Equation Approach to Neutral Excitations in Molecules with Numeric Atom-Centered Orbitals
C. Liu, J. Kloppernburg, Y. Yao, X. Ren, H. Appel, Y. Kanai, V. Blum
J. Chem. Phys. 152, 044105 (2020)
Propagation of Maximally Localized Wannier Functions in Real-Time TDDFT
D. Yost, Y. Yao, Y. Kanai
J. Chem. Phys. 150, 194113 (2019)
Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers
A. Schleife, E. Draeger, V. Anisimov, A. Correa, Y. Kanai
Electronic excitation and transport in condensed matter
A major effort in this thrust is on the investigation of electronic stopping dynamics, which describes non-linear energy transfer electronic excitation from highly energetic charged particles (e.g. protons/alpha-particles). Understanding this non-equilibrium process on the atomistic scale from first principles is fundamental to various technological applications (e.g. aerospace electronics, proton beam therapy, etc). Another effort in this area is to study novel electron transport properties in extended systems. For example, we have been investigating Floquet topological phase in molecular systems using first-principles theory.
Read recent publications in this area:
Hot Carrier Transfer from Plasmon Decay in Ag20 at H-Si(111) Surface: Real-Time TDDFT Simulation in Wannier Gauge
J. Bost, C. Shepard and Y. Kanai
Ion Type Dependence of DNA Electronic Excitation in Water under Proton, Alpha-particle, and Carbon Ion Irradiation: A First-Principles Simulation Study
C. Shepard and Y. Kanai
J. Phys. Chem. B, 127, 10700 (2023)
Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless Pumping
R. Zhou and Y. Kanai
J. Phys. Chem. Lett. 14, 8205 (2023)
Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water
C. Shepard, D. C. Yost, Y. Kanai
Phys. Rev. Lett. 130, 118401 (2023) Editors' Suggestion and Featured in Physics magazine
Nonlinear Electronic Excitation in Water under Proton Irradiation : A First Principles Study
C. Shepard and Y. Kanai
Physical Chemistry Chemical Physics, 24, 5598 (2022)
First-Principles Demonstration of Nonadiabatic Thouless Pumping of Electrons in a Molecular System
R. Zhou, D. C. Yost, and Y. Kanai
J. Phys. Chem. Lett. 12, 4496 (2021)
First-Principles Modeling of Electronic Stopping in Complex Matter under Ion Irradiation
D. C. Yost, Y. Yao, Y. Kanai
J. Phys. Chem. Lett. 11, 229 (2020)
K-shell Core Electronic Excitation in Electronic Stopping of Protons in Water from First Principles
Y. Yao, D. Yost, Y. Kanai
Phys. Rev. Lett., 123, 066401 (2019)
Electronic Excitation Dynamics in DNA under Proton and Alpha-particle Irradiation
D. Yost and Y. Kanai
J. Am. Chem. Soc., 141, 5241 (2019)
Examining Real-time TDDFT Non-equilibrium Simulation for the Calculation of Electronic Stopping Power
D. Yost, Y. Yao, and Y. Kanai
Phys. Rev. B, 96, 115134 (2017)
Electronic Excitation Dynamics in Liquid Water under Proton Irradiation
K. G. Reeves and Y. Kanai
Scientific Reports, 7, 40379 (2017)
Electronic Stopping Power for Protons and Alpha-particles from First Principles Electron Dynamics: The case of silicon carbide
D. C. Yost and Y. Kanai
Phys. Rev. B, 94, 115107 (2016)
Electronic Stopping Power in Liquid Water for Protons and Alpha-particles from First Principles
K. G. Reeves, Y. Yao, Y. Kanai
Phys. Rev. B (Rapid Comm.), 94, 041108(R) (2016)
Accurate Atomistic First-Principles Calculations of Electronic Stopping
A. Schleife, Y. Kanai, A. Correa
Phys. Rev. B, 91, 014306 (2015)
Novel material properties and dynamics
Using first-principles electronic structure methods, we investigate novel materials and properties, often in collaboration with experimental groups. The topics range from studying technologically exciting materials like two-dimensional organic-inorganic hybrid perovskites to understanding molecular-semiconductor interfaces. Modern quantum-mechanical calculations allow us to computationally investigate various novel properties for their potential technological applications and also for developing fundamental scientific understanding.
NSF-DMREF : We investigate novel material properties of hybrid organic-inorganic perovskites (HOIP). HOIP materials provide great tunability of their optoelectronic properties due to their unique heterogeneous moieties. This class of materials has shown a number of remarkable optical and electronic properties such as the band splitting induced by spin-orbit coupling and temperature-dependent superradiance. We aim to understand and design these novel properties of HOIPs at the atomistic level.
DOE-CHASE : As a part of the DOE Energy Innovation Hub, Center for Hybrid Approaches in Solar Energy to Liquid Fuels (CHASE), we investigate the electron transfer dynamics and protonation steps at molecule-semiconductor interfaces for CO2 reduction using various first-principles methods including Green's function theory approaches and RT-NEO-TDDFT approach in which the nuclear-electronic orbital (NEO) method is used for proton quantization.
Read recent publications in this area:
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems
J. Xu, R. Zhou, V. Blum, T. E. Li, S. Hammes-Schiffer, Y. Kanai
Phys. Rev. Lett. 131, 238002 (2023) Editors' Suggestion
Structure and electronic tunability of acene alkylamine based layered hybrid organic-inorganic perovskites from first principles
R. Song, C. Liu, Y. Kanai, D. B. Mitzi, V. Blum
Phys. Rev. Materials, 7, 084601 (2023)
Spin-orbit-coupling-induced band splitting in two-dimensional hybrid organic-inorganic perovskites: Importance of Organic Cations
S. Bhattacharya and Y. Kanai
Phys. Rev. Materials, 7, 055001 (2023)
Nuclear Quantum Effect and Its Temperature Dependence in Liquid Water from Random Phase Approximation via Artificial Neural Network
Y. Yao and Y. Kanai
J. Phys. Chem. Lett. 12, 6354 (2021)
Temperature Dependence of Nuclear Quantum Effects on Liquid Water via Artificial Neural Network Model based on SCAN meta-GGA Functional
Y. Yao and Y. Kanai
J. Chem. Phys. 153, 044114 (2020)
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites
C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. B. Mitzi, V. Blum
Phys. Rev. Lett., 121, 146401 (2018)
Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition Energetics: The Case of Phosphorene
K. G. Reeves, Y. Yao, and Y. Kanai
J. Chem. Phys., 145, 124705 (2016)
Communication: Modeling of Concentration Dependent Water Diffusivity in Ionic Solutions: Role of Intermolecular Charge Transfer
Y. Yao, M. L. Berkowitz, Y. Kanai
J. Chem. Phys. (Comm.) 143, 241101 (2015)
We are a part of NSF-DMREF team and DOE-Energy Innovation Hub, CHASE, which offer exciting opportunities to collaborate with other research groups.
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