Kohn-Sham density functional theory (KSDFT); orbital-free density functional theory (OFDFT); molecular dynamics; liquid water; liquid metals; alloys;
I was trained as a computational physicist who can provide state-of-the-art simulation tools as well as apply them to address a variety of scientific problems in physics, chemical physics, or materials science. Our group are involved in developing several first-principles quantum-mechanics-based packages, which provide predictive simulation tools for different purposes. We are also interested in multi-scale simulations. We have fruitful collaborations with scientists from other disciplines such as mechanics and engineering science, math, plasma physics, chemistry, chemical physics, and chemical engineering, etc.
Professional Honors and Awards
Reviewer for international journals including: Physical Review Letter; Physical Review B; Physical Review A; Nanoscale; Acta Materials; Nonoscale; Computational Physics Communications; Journal of Physics: Condensed Matter; Nanotechnology; Phys. Chem. Chem. Phys; Journal of Nuclear Materials; Engineering Analysis with Boundary Elements; Journal of Alloys and Compounds; Computation; Molecules;
Selected Recent Publications
1. Mohan Chen#, Lixin Zheng#, Biswajit Santra, Hsin-Yu Ko, Robert A. DiStasio Jr., Michael L. Klein, Roberto Car*, and Xifan Wu*, “Hydroxide diffuses slower than hydronium in liquid water because correlated proton transfer is inhibited,” Nature Chemistry, 10, 413-419 (2018).
2. Zhaoru Sun, Lixin Zheng, Mohan Chen, Francesco Paesani*, Xifan Wu*, “Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water,” Phys. Rev. Lett., 121, 137401 (2018).
3. Mohan Chen, Hsin-Yu Ko, Richard C. Remsing, Marcos F. Calegari Andrade, Biswajit Santra, Zhaoru Sun, Annabella Selloni, Roberto Car, Michael L. Klein, John P. Perdew, and Xifan Wu*, “Ab initio theory and modeling of water,” Proc. Natl. Acad. Sci., 114, 10846 (2017).
4. Mohan Chen, Xiang-Wei Jiang, Houlong Zhuang, Lin-Wang Wang*, and Emily A. Carter*, “Petascale orbital-free density functional theory enabled by small-box techniques,” J. Chem. Theory Comput., 12, 2950 (2016).
5. Mohan Chen, T. Abrams, M.A. Jaworski, and Emily A. Carter*, “Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study,” Nuclear Fusion, 56, 016020 (2016).
6. Pengfei Li, Xiaohui Liu, Mohan Chen*, Peize Lin, Xinguo Ren*, Lin Lin, Chao Yang, and Lixin He*,“Large-scale ab initio simulations based on systematically improvable atomic basis,” Comp. Mater. Sci., 112, 503 (2016).
7. Mohan Chen, Junchao Xia, Chen Huang, Johannes M. Dieterich, Linda Hung, Ilgyou Shin, and Emily A. Carter*, “Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations,” Comput. Phys. Commun. 190, 228 (2015).
8. Mohan Chen, Linda Hung, Chen Huang, Junchao Xia, and Emily A. Carter*, “The melting point of lithium: An orbital-free first-principles molecular dynamics study,” Mol. Phys. 111, 3448 (2013).
9. Mohan Chen, Guang-Can Guo, and Lixin He*, “Systematically improvable optimized atomic sets for ab initio calculations,” J. Phys.: Condens. Matter 22, 445501 (2010).