Qijing Zheng

Development of ab initio time-dependent GW+BSE method based on surface hopping scheme in nonadiabatic molecular dynamics

Lead Institution

University of Science and Technology of China, Chinese Academy of Sciences

Principal Investigator

Jin Zhao

Project type

Large-Scale EMSL Research

An exciton is a quasiparticle formed by an electron and a hole, which interact through the Coulomb interaction. It generally describes optically excited states in insulators, semiconductors, and…

The electronic structure and dynamics of photocatalytic and electronic interfaces

Lead Institution

University of Pittsburgh

Principal Investigator

Hrvoje Petek

Project type

Large-Scale EMSL Research

IThe electronic structure of unoccupied states and defects represents one of the most experimentally and theoretically demanding challenges in the science of interfacial phenomena. Here we propose a…

The electronic structure and charge carrier driven chemistry on solid surfaces

Lead Institution

University of Pittsburgh

Principal Investigator

Hrvoje Petek

Project type

Exploratory Research

The experimental and theoretical understanding of photocatalysis is of vital importance for the solar-to-chemical energy conversion and for environmental remediation. Photocatalytic conversion of…

Theoretical studies of electronic structure and dynamics of photoactive molecule-solid interfaces

Lead Institution

University of Pittsburgh

Principal Investigator

Hrvoje Petek

Project type

Large-Scale EMSL Research

The experimental and theoretical understanding of photocatalysis is of vital importance for the solar-to-chemical energy conversion and for environmental remediation. Photocatalytic conversion of…

The Interfacial Electronic Structure and Carrier Dynamics at Molecule-Solid Interface

Lead Institution

University of Pittsburgh

Principal Investigator

Hrvoje Petek

Project type

Exploratory Research

We propose to study the electronic structure and electron dynamics at molecule/solid-surface interfaces in the context of clean energy generation, and green house gas capture. The theoretical…

Time-dependent Nonadiabatic Investigations on the Photo-generated Carrier Dynamics at TiO2/molecule Interfaces

Lead Institution

University of Pittsburgh

Principal Investigator

Hrvoje Petek

Project type

Large-Scale EMSL Research

Band gap excitation of TiO2 instigates photocatalytic reactions. In the presence of molecular adsorbates the generated holes and electrons act as the reactants in the oxidation and reduction…

First principles investigations on the coupling of polaron and excited carrier dynamics at TiO2/molecule interface

Lead Institution

University of Pittsburgh

Principal Investigator

Hrvoje Petek

Project type

Large-Scale EMSL Research

We propose to perform computational studies of the structure and dynamics of polarons in TiO2 and related materials. The nature of charge carriers in photocatalytic semiconductors is crucial to their…

Theoretical study of photoreduction of CO2 on TiO2 surface

Lead Institution

University of Science and Technology of China, Chinese Academy of Sciences

Principal Investigator

Jin Zhao

Project type

Exploratory Research

The efficient photoreduction of carbon dioxide to a fuel is a major hurdle in the neutral energy cycle of CO2, and TiO2 is one of the most intensively studied photocatalytic materials for CO2…

EMSL Science Overview

Qijing Zheng

Projects

Development of ab initio time-dependent GW+BSE method based on surface hopping scheme in nonadiabatic molecular dynamics

The electronic structure and dynamics of photocatalytic and electronic interfaces

The electronic structure and charge carrier driven chemistry on solid surfaces

Theoretical studies of electronic structure and dynamics of photoactive molecule-solid interfaces

The Interfacial Electronic Structure and Carrier Dynamics at Molecule-Solid Interface

Time-dependent Nonadiabatic Investigations on the Photo-generated Carrier Dynamics at TiO2/molecule Interfaces

First principles investigations on the coupling of polaron and excited carrier dynamics at TiO2/molecule interface

Theoretical study of photoreduction of CO2 on TiO2 surface