Project title: “Development of an accurate atomic-level TCAD approach by introducing the localized orbital scaling correction scheme into multi-space density functional theory” 

Prof. Yong-Hoon Kim at Korea Advanced Institute of Science and Technology (KAIST) and Prof. Weitao Yang at Duke University are inviting applications for a postdoctoral position in DFT method development. The successful candidate will be based in the group of Prof. Yong-Hoon Kim at KAIST Daejeon-Korea and has the opportunity to visit Prof. Weitao Yang’s group at Duke University Durham-USA on a regular basis.

The objective of the project is to implement the localized orbital scaling correction (LOSC) scheme developed by Prof. Yang’s group [1] into the SIESTA package in which the multi-space constrained-search DFT (MS-DFT) formalism developed by Prof. Kim’s group has been already implemented [2]. MS-DFT is established by replacing the Landauer picture with the ansatz of mapping the finite-bias quantum electron transport process to the drain-to-source optical electronic excitation counterpart and carrying out a multi-space constrained-search procedure. Unlike the standard DFT-based nonequilibrium Green’s function (NEGF) approach, MS-DFT provides a rigorous ground to carry out ab initio quantum transport calculations based on orbital-based advanced exchange-correlation energy functionals. In this project, the successful candidate will work on the implementation of the periodic LOSC scheme within SIESTA, thereby enabling LOSC-based MS-DFT calculations. Because the LOSC approach provides both accurate total energies and eigenvalue spectra, MS-DFT calculations based on LOSC are expected to allow highly accurate device/process technology computer-aided design (TCAD) simulations. She/he will then apply the developed atomic-level TCAD software to the study of scientifically important and/or technologically promising nanoscale devices. The specific application target will be determined based on the background and interests of the candidate.

[1] C. Li, X. Zheng, N. Q. Su, & WY, Natl. Sci. Rev. 5, 203 (2018); Y. Mei, Z. Chen, & WY, J. Phys. Chem. Lett. 11, 10269 (2020); Y. Mei, J. Yu, Z. Chen, N. Q. Su, & WY, J. Chem. Theory Comput. 18, 840 (2022).

[2] J. Lee,  H. Yeo, & YHK, Proc. Natl. Acad. Sci. 117, 10142 (2020); J. Lee, H. S. Kim, & YHK, Adv. Sci. 7, 2001038 (2020); T. H. Kim, J. Lee, R.-G. Lee, & YHK, Npj Comput. Mater. 8, 50 (2022).

Qualification Requirements:

Qualified applicants should have

+ A Ph.D. in condensed matter physics or quantum chemistry or related fields

+ CV and Cover Letter or statement of research

+ In-depth knowledge and experience in DFT and beyond DFT simulations

+ Strong interest and experience in scientific computing using Fortran (or C/C++) and Python (or Matlab)

+ Ability to work both independently and in a collaborative environment

+ Excellent communication skills evidenced by first-author publications in peer-reviewed journals

Selection and hiring process:

Send the CV including a publication list and the Cover Letter describing past achievements as well as future perspective via email at yhkimlab(a)kaist.ac.kr.