Software
ABACUS is an electronic structure package that initially developed by me during my PhD under the supervision of Prof. Lixin He back at USTC, and is now continuing developed by several colleagues.
ABACUS features systematically improvable numerical atomic orbitals to perform density functional theory calculations. ABACUS can be freely downloaded online.
Selected References:
[7] Xiaohui Liu, Daye Zheng, Xinguo Ren, Lixin He*, and Mohan Chen*, “First-principles molecular dynamics study of deuterium diffusion in liquid tin,” J. Chem. Phys., 147, 064505 (2017).
[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).
[5] Xiaohui Liu, Mohan Chen, Pengfei Li, Yu Shen, Xinguo Ren*, Guang-Can Guo, and Lixin He*, “Introduction to first-principles simulation package ABACUS based on systematically improvable atomic orbitals.” Acta Physics Sinica, 64, 187104 (2015).
[4] Lin Lin, Mohan Chen, Chao Yang, and Lixin He, “Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion,” J. Phys.: Condens. Matter, 25, 295501 (2013).
[3] Mohan Chen, Guang-Can Guo, and Lixin He*, “Electronic structure interpolation via atomic orbitals,” J. Phys.: Condens. Matter, 23, 325501 (2011).
[2] Mohan Chen, Guang-Can Guo, and Lixin He*, “Systematically improvable optimized atomic sets for ab initio calculations,” J. Phys.: Condens. Matter, 22, 445501 (2010).
[1] Mohan Chen, Wei Fang, G.-Z. Sun, G.-C. Guo, and Lixin He*, “Method to construct transferable minimal basis sets for ab initio calculations,” Phys. Rev. B 80, 165121 (2009).
PROFESS package was developed by Prof. Emily A. Carter's group.
Here is the link to the PROFESS page on Prof. Emily A. Carter's group. Link
PROFESS 3.0 was an updated version of PROFESS 2.0 and the update work was mainly accomplished by me back in Prof. Emily Carter's group at Princeton University.
PROFESS 3.0 employs orbital-free density functional theory and features molecular dynamics function. Both kinetic energy density functional and local pseudopotentials need to be carefully verified against Kohn-Sham density functional theory. Currently both LDA and PBE exchange-correlation functionals can be used.
Selected References:
[8] Beatriz G. del Rio, Mohan Chen, Luis E. González, and Emily A. Carter*, “Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn”, J. Chem. Phys., 149, 094504 (2018). (Featured)
"Theoretical description of collective atomic motion in liquid metals describes coupling modes", news by Drew Dejarnette on AIP Scilight
[7] Houlong Zhuang, Mohan Chen, and Emily A. Carter*, “Orbital-Free Density Functional Theory Study of Mg2Al3 Samson Phases”, Phys. Rev. Mater., 2, 073603 (2018).
[6] Houlong Zhuang, Mohan Chen, and Emily A. Carter*, “Prediction and Characterization of an Mg-Al intermetallic compound with potentially improved ductility via orbital-free and Kohn-Sham density functional theory,” Model. Simul. Mater. Sci. Eng., 25, 075002 (2017).
[5] Houlong Zhuang, Mohan Chen, and Emily A. Carter*, “Elastic and thermodynamic properties of complex Mg-Al intermetallic compounds via orbital-free density functional theory,” Phys. Rev. Applied, 5, 064021 (2016).
[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).
[3] Mohan Chen, Joseph R. Vella, Frank H. Stillinger, Emily A. Carter, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti*, “Liquid Li structure and dynamics: A comparison between orbital-free DFT and second nearest-neighbor embedded-atom method,” AIChE Journal, 61, 2841 (2015).
[2] 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).
[1] Mohan Chen, Linda Hung, Chen Huang, Junchao Xia, and Emily A. Carter*, “The melting point of lithium: An orbital-free first-principles moelcular dynamics study,” Mol. Phys., 111, 3448 (2013).
MEAM potentials
The two new MEAM potentials for Sn and Li-Mo were developed by me and tested by Dr. Joseph R. Vella during my postdoc at Princeton University. These projects were in collaboration with Prof. Pablo Debenedetti and Prof. Athanassios Panagiotopoulos.
Selected References:
[3] Joseph R. Vella, Mohan Chen, Frank H. Stillinger, Emily A. Carter, Pablo G. Debenedetti, Athanassios Z. Panagiotopoulos*, “Characterization of the liquid Li-solid Mo (110) interface from classical molecular dynamics for plasma-facing applications,” Nuclear Fusion, 57, 116036 (2017).
[2] Joseph R. Vella, Mohan Chen, Frank H. Stillinger, Emily A. Carter, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti*, “Structure and dynamic properties of liquid tin from a new modified embedded-atom method force field,” Phys. Rev. B, 95, 064202 (2017).
[1] Mohan Chen, Joseph R. Vella, Frank H. Stillinger, Emily A. Carter, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti*, “Liquid Li structure and dynamics: A comparison between orbital-free DFT and second nearest-neighbor embedded-atom method,” AIChE Journal, 61, 2841 (2015).