Education: 

2006-2010    B.S., School of Physics, Shandong University

2010-2015    Ph.D, College of Chemistry and Molecular Engineering, Peking University

Employment: 

2016-2017    Postdoc, Hong Kong Baptist University (Adviser: Michel. A. Van Hove)

2018-2020    Postdoc, Duke University (Adviser: Volker Blum)

2021-            Associate Professor (Principal Investigator), School of Physics, Beihang University

Group Website (wait 30s for the link to load, there is always a delay...)

We are an electronic structure theory research lab within the School of Physics at Beihang University (BUAA), Beijing. Our research spans the interdisciplinary fields of physics, chemistry, and computational science, which include the development of quantum chemistry methods and codes, computational materials science, as well as the exploration of new algorithms based on machine learning and quantum computing. We are particularly interested in the study of relativistic effects and strong correlations of materials containing heavy elements.

On-Going Research Topics:

1. Density Functional Theory (DFT) Methods for Relativistic Effects and Strong Correlations in Extended Systems:

Materials containing heavy elements exhibit numerous novel properties, placing them at the forefront of physics and chemistry research. Compared to light elements, heavy atoms in the last few rows of the periodic table have much more complex electronic structures, leading to a long-standing challenge for ab initio calculations. This complexity often arises from two aspects: relativistic effects, which conceptually include the so-called scalar relativistic (SR) effects and the spin-orbit coupling (SOC) effects; and strong correlation effects, usually associated with the electron localization of unfilled d/f shells of transition metals.

In previous studies, we have developed a quasi-four-component (Q4C) relativistic energy band theory for extended systems (with hundreds of atoms in a unit cell). This approach enables accurate fully-relativistic all-electron calculations for electronic structures with much cheaper computational costs. To further address relativistic effects and strong correlations synergistically, our group is currently working on developing fully-relativistic DFT+U methods and fully-relativistic hybrid functionals, which are expected to facilitate more accurate first-principles calculations for heavy-element-containing systems.

2. Large-Scale DFT Code Development:

We are active developers of the FHI-aims electronic structure code package, which is an all-electron full-potential DFT code designed for large-scale parallel calculations. The ongoing in-house developments will be implemented under the framework of FHI-aims, adopting numeric atomical orbitals (NAO) as basis sets. Collaboration with the Volker Blum group is focusing on the large-scale parallel computation of Q4C and the fully-relativistic geometry optimization functionality.

3. Computational Chemistry and Materials Sciences:

The aforementioned methods will be applied to materials containing heavy elements, such as perovskites, nuclear fuels, and magnetic materials.

4. Machine Learning (ML) and Quantum Computations for Electronic Structures:

Through deep learning with convolutional neuro networks on large datasets, we aim to reveal the influence of structural information, such as bond lengths and angles, on the spin-orbit splitting magnitude in perovskite systems.

Our group is also involved in developing deep learning (or other ML algorithms)-based ab initio methods that can accelerate electronic structure calculations.

Another new direction is quantum computation. We will be collaborating with teams from Institute of Software, CAS and from University of Science and Technology of China (USTC), on one of the leading quantum computers located at USTC. The main interest will be developing ab initio algorithms for near-term quantum computers, and also early-stage applications to quantum chemistry.

Openings

We typically recruit 1-2 undergraduate researchers, 1-2 Mphil students (with intent to pursue PhD), and 1-2 PhD students per year. Undergraduate and prospective Mphil/PhD students are welcome to reach out for a discussion.

Please note that there are no openings for CSC international students at the Master's degree level. Therefore, all inquiries will not receive a response—apologies!

For postdoc or visiting scholar positions, please contact the PI for more details. We welcome postdocs with backgrounds in either ① first-principles code development (FORTRAN and MPI skills required) or ② quantum computation. The salary starts at 350,000 CNY/Y (~50,000 USD/Y) and can reach as high as 700,000 CNY/Y (~100,000 USD/Y) based on experience, with all insurances covered by the institution.

Contact: rdzhao@buaa.edu.cn

Group Members:

Han Wang (PhD student, 2023-)

Zheng Pan (MPhil&PhD student, 2022-)

Wenhao Li (MPhil&PhD student, 2022-)

Xinyi Tan (MPhil&PhD student, 2023-)

Zhaoyang Zhang (MPhil 2024, undergraduate 2020-2024)

Huanhuan Cao (MPhil student, expected 2024)

Peilei Zuo (undergraduate 2021)

Deyang Liang (undergraduate 2021)

Shengri Liu (undergraduate 2021)

Siyuan Zhang (undergraduate 2022)

Xifei Tian (undergraduate 2023)

Alumni: Jiaqi Lu (undergraduate 2018)