个人简介
Education：
09/2009 - 07/2013, B. S. (Chemistry), Nankai University, Tianjin, China
09/2013 - 07/2019, Ph. D. (Physical Chemistry), Peking University, Beijing, China, Advisor: Hong Jiang
Employment：
09/2019 - 03/2022, Postdoctoral fellow, University of Wisconsin-Madison, Madison, WI, USA, Advisor: Yang Yang
05/2022 - current, Assistant Professor, Beijing Normal University at Zhuhai, China
Research Experience:
1. Development of constrained nuclear-electronic orbital theory to handle nuclear quantum effects
2. First-principles study of configurationally disordered semiconductors
研究领域
Theoretical and computational chemistry
近期论文
查看导师新发文章
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1. Xi Xu and Hong Jiang*, "Cluster expansion based configurational averaging approach to bandgaps of semiconductor alloys", J. Chem. Phys., 2019, 150, 034102.
2. Xi Xu and Hong Jiang*, "First-principles investigation on anion order, electronic structure and dielectric properties of BaTaO2N", J. Mater. Chem. A, 2019, 7, 14583.
3. Xi Xu and Hong Jiang*, "First-principles investigation on anion order in perovskite oxynitrides ABO2N (A = Ca, Sr, Ba; B = Ta, Nb)", RSC Adv., 2020, 10, 24410.
4. Xi Xu and Yang Yang*, "Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects", J. Chem. Phys., 2020, 152, 084107.
5. Xi Xu and Yang Yang*, "Full-quantum descriptions of molecular systems from constrained nuclear-electronic orbital density functional theory", J. Chem. Phys., 2020, 153, 074106.
6. Xi Xu and Yang Yang*, "Molecular vibrational frequencies from analytic Hessian of constrained nuclear-electronic orbital density functional theory", J. Chem. Phys., 2021, 154, 244110.
7. Xi Xu, Zehua Chen and Yang Yang*, "Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects", J. Am. Chem. Soc., 2022, 144, 4039-4046.
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