Our research mainly aims at understanding important phenomena and physics of condensed matter and materials using cutting-edge computational techniques. We are also interested in developing new computational methods and applying them to study challenging systems. Quantum Monte Carlo and machine learning methods and are our main focus for electronic structure calculations. We are also interested in combining accurate electronic structure calculations with other methods such as molecular dynamics to study interdisciplinary systems.
More information on our research can be found below, and see publication list for more updated information.
1. Development and application of FCIQMC
2. Development and application of neural network based QMC methods
3. Water solution and water solid interfaces
4. Dense hydrogen and hydrogen rich materials
5. 1D and 2D materials
6. Nuclear quantum effects
Github repository for open source codes developed in the group: https://github.com/orgs/TheChenGroup/repositories
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Development and application of FCIQMC FCIQMC is a state-of-the-art quantum chemical electronic structure methods, it is absolutely accurate in a given basis. FCIQMC is a powerful tool to provide benchmark data and important insight to 'strongly correlated' systems, like notably transition metal oxides, cuprates, bond breaking systems, etc.. • L. Sun et al. JCTC 2023 10.1021/acs.jctc.3c00076 • T. Jiang et al. JCTC 18, 7233 (2022) • J. Chen et al. J. Chem. Phys. 153, 204704 (2021) |
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Neural network based quantum Monte Carlo Neural network based quantum Monte Carlo provides new opportunities for solving electronic structure of molecules and materials. A fast developing field and a lot of exciting progress. • W. Ren et al. Nat. Commun. 14, 1860 (2023) • X. Li et al. Nat. Commun. 13, 7895 (2022) • Y. Qian et al. J. Chem. Phys. 157, 164104 (2022) • X. Li et al. Phys. Rev. Research 4, 013021 (2022) |
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Nuclear quantum effectsThe quantum nature of hydrogen has been highlighted in a few different systems using ab initio path integral molecular dynamics and instanton methods, including condensed hydrogen, hydrogen bonds and adsorbed hydrogen and water. • Han et al. JPCL 13, 3173 (2022) • Fang et al. Nature Communications 11, 1689 (2020) • Fang et al. Int. Rev. Phys. Chem. 38, 35 (2019) • Feng et al. J. Chem. Phys. 148, 102329 (2018) • Fang et al. Phys. Rev. Lett. 119, 126001 (2017) • Fang et al. J. Phys. Chem. Lett. 7, 2125 (2016) |
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Water solution and water solid interfaceQuote Prof. Enge Wang "Water: soft in nature, hard in science". Water, include pure water, solutions, liquid solid interfaces, are always intriguing because of its complex nature in both electronic structure and atomic dynamics. Water itself is simply a interdisciplinary area, including physics, chemistry, material science, biology, energy, environment science. • X. Huang et al. Nature 2023 10.1038/s41586-023-05864-5 • V. Kapil et al. Nature 609, 512 (2022) • Y. Tian et al. Science, 377, 315 (2022) • J. Guo et al. Phys. Rev. Lett. 125, 106001 (2020) • K. Liu et al. Phys. Rev. Research 3, L042014 (2021) • J. Chen et al. Phys. Rev. B 101, 115402 (2020) • Chi M. Yim et al. J. Phys. Chem. Lett. 9, 4865 (2018) • Peng et al. Nature 557, 701 (2018) • Guo et al. Science 352, 321 (2016) • Meng et al. Nature Physics 11, 235 (2015) • Chen et al. Nature Communications 5, 4056 (2014) |
Highlights
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New 1D Pnictogen Allotropes and Metallic chainsIn collaboration with Prof. Christoph Salzmann’s group at UCL Chemistry, we have identified a colorful collection of new 1D Pnictogen allotropes confined in carbon nanotubes, including the metallic pnictogen chains and new semiconducting pnictogen structures such as “pink” phosphorus. • Inorganic Chemistry, 10.1021/acs.inorgchem.9b02190 (2019) • Angew. Chemie.: Int. Ed. 57, 11649 (2018) • Inorganic Chemistry, 10.1021/acs.inorgchem.9b02190 (2019) |
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2D ice structures and phase diagram revealed with DFT and QMCWe have predicted 2D ice structures and its phase diagram using ab initio random structure search, density functional theory and quantum Monte Carlo calculations. • Ma et al. Nature 577, 60 (2020) • Ji Chen et al. Phys. Rev. B 95, 094121 (2017) • Ji Chen et al. Phys. Rev. B 94, 220102(R) (2017) • Ji Chen et al. Phys. Rev. Lett. 116, 025501 (2016) |
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