Current Research Areas

Electronic structure theory for extended systems

We are interested in advancing computational methods based on first-principles electronic structure theory, especially 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 method-development efforts on real-time time-dependent density functional theory for investigating dynamics of electronic excitation in extended systems. This effort is also coupled with the nuclear-electronic orbital method so that quantum dynamics of protons can be also included in the dynamics. Another key effort in this area is developing all-electron first-principles Bethe-Salpeter equation approach for studying optical excitations.


Read recent publications in this area:

All-electron BSE@GW method for K-edge Core Electron Excitation Energies

  1. 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

  1. 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

  1. D.Yost, Y. Yao, Y. Kanai

J. Chem. Phys. 150, 194113 (2019)

Plane-wave Pseudopotential Implementation and Performance of SCAN meta-GGA Exchange-Correlation Functional for Extended Systems

Y. Yao and Y. Kanai

J. Chem. Phys. 146, 224105 (2017)

Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers

A. Schleife, E. Draeger, V. Anisimov, A. Correa, Y. Kanai

Computing in Science and Engineering, 16, 54 (2014) - Special Topic Issue on Advances in Leadership Computing 

Electronic excitation and transport in condensed matter

A major effort in this thrust is on 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 dynamic process on the atomistic scale is fundamental to various technological applications (e.g. aerospace electronics, proton beam therapy, etc). New effort on characterizing electron transport in topological quantum matter is also underway, and we have demonstrated Floquet engineering of the topological state from first principles in our recent work.


Read recent publications in this area:

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)

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

  1. 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

  1. 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)

Hot carrier dynamics at heterogeneous interfaces and in nano-materials

Dynamics of excited electrons coupled to lattice motions in heterogeneous semiconductor-molecule interfaces and in nano-materials are investigated. We aim to understand how molecular/atomistic details such as surface defects influence the phonon-coupled relaxation of hot electrons. We synergistically employ single-particle surface hopping algorithm, first-principles molecular dynamics, and many-body perturbation theory approaches for studying hot electron relaxation process in complex heterogeneous systems. Our recent works investigate the role of decoherence in the density matrix. Theoretical effort here is central to our work within DOE energy hub, CHASE at UNC.


Read recent publications in this area:

Quantum Confinement and Decoherence Effect on Excited Electron Transfer at Semiconductor-Molecule Interface: A First-Principles Dynamics Study

J. C. Wong and Y. Kanai

J. Phys. Chem. C, 127, 531 (2023)

First-Principles Dynamics Study of Excited Hole Relaxation in DNA

J.C. Wong and Y. Kanai

ChemPhysChem, 23, 92 (2022)

Modeling Electron Injection at Semiconductor-Molecule Interfaces using First-Principles Dynamics Simulation: Effects of Nonadiabatic Coupling, Self-Energy, and Surface Models

  1. L.Li and Y. Kanai

J. Phys. Chem. C, 123, 13295 (2019)

Size Dependence and Role of Decoherence in Hot Electron Relaxation within Fluorinated Silicon Quantum Dots: A First-Principles Study

J. C. Wong, L Li, Y. Kanai

J. Phys. Chem. C, 122, 29526 (2018)

Dependence of Hot Electron Transfer on Surface Coverage and Adsorbate Species at Semiconductor-Molecule Interfaces

  1. L.Li and Y. Kanai

Phys. Chem. Chem. Phys. 20, 12986 (2018)

Examining the Effects of Exchange-Correlation Approximations in First-Principles Dynamics Simulation of Interfacial Charge Transfer

L. Li., J. C. Wong, and Y. Kanai

J. Chem. Theor. Comp. 13, 2634 (2017)

Excited Electron Dynamics at Semiconductor-Molecule Type-II Heterojunction Interface: First-Principles Dynamics Simulation

  1. L.Li, Y. Kanai

J. Phys. Chem. Lett.  7, 1495 (2016)

Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First Principles Dynamics Simulation Study

K. Reeves, A. Schleife, A. A. Correa, Y. Kanai

Nano Lett., 15, 6429 (2015)

Novel material properties and dynamics

Using first-principles electronic structure methods, we investigate novel materials and properties. The topics range from studying technologically-exciting materials like two-dimensional organic-inorganic hybrid perovskites to modeling of liquid water, which remains an outstanding challenge for electronic structure theory. Application of modern quantum-mechanical simulations allows us to computationally explore various novel phenomena for their potential technological applications and also for fundamental scientific understanding.


Read recent publications in this area:

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

  1. 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. Li, 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, which offer exciting opportunities to collaborate with other research groups.


CHASE DOE-Energy Innovation Hub (


Electronic Structure Theory for Electronic Excitation and Dynamics: Materials and Condensed Phase Systems

The overarching theme in our research is to develop predictive understanding  of electronic excitation and dynamics phenomena that arise from the interplay among the electrons and atoms, especially in condensed phase and other extended systems.

We are particularly interested in development and application of computational methods based on first-principles electronic structure theory for obtaining the 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.