Dr. Kyuho Lee
Education:
2005 Ph. D. in Physics, Seoul National University, Seoul, Korea
Advisor: Prof. Jaejun Yu
Thesis Title: First-principles Electronic Structure Studies of Large-Sized Molecules and Metal Surfaces
1998 M. S. in Physics, Department of Physics,
Sogang University, Seoul, Korea
Advisor: Prof. Jaejun Yu
Thesis Title: First-principles study on the structure of Lithium
1994 B. S. in Physics, Minor in Mathematics, Department of Physics, Sogang University, Seoul, Korea
Research Interests
-
Accurate quantum mechanical simulation of materials properties
- van der Waals density functional for weak interactions
- self-interaction-free energy functional for localized electrons - Hydrogen storage in isoreticular metal-organic framework (IRMOF)
- Hydrogen spillover mechanism - Organic molecules on metal surfaces
- Electronic properties of organic molecules, molecular self-assembly on metal surfaces
Research Experience
-
Self-consistent van der Waals density functional (vdW-DF) development
- Implemented Langreth et al.¡¯s fully nonlocal van der Waals correlation energy functional.
- Derived and implemented the corresponding fully nonlocal correlation potential, which enables the - calculation of self-consistent Hellman-Feynman forces.
- Applied the method to several benchmarking systems, such as, rare-earth gas molecules, benzene dimer, pentacene on gold, and hydrogen on a graphene sheet. - Large-scale first-principle electronic structure code development
- Developed a parallel density functional theory (DFT) code using a localized numerical atomic basis and pseudopotentials.
- Implemented the nonlinear partial-core correction and force calculations using Fortran90, MPI,ScaLAPACK, and FFTW.
- Applied the method to the energetics of large fullerenes (see pubs. 1) and the intermolecular interaction between pentacene molecules (3). - Electronic structure of N-doped CNTs
- Studied the effects of several substitutional nitrogen doping and relative position of dopant states.
- Collaborated with experimental group of Prof. Jeunghee Park (Korea University, Seoul, Korea). - First-principles study of Br adsorption on CNTs (2)
- Showed the diameter-selectivity of Br adsorption on CNTs - Energetics of large fullerenes (1)
- Showed that the pentagon structures in fullerenes stabilize capped CNTs over spherical fullerenes. - Electronic and structural properties of Bucky diamonds surfaces
- Identified three types of surface reconstructions and their localized surface states.
- Suggested a porous yet hard crystalline phase of them.
- Jun Hee Lee, Young-Woo Son, Kyuho Lee, and Jaejun Yu, ¡°Ab initio modeling of a novel self-assembly structure of Bucky diamond clusters¡±, in preparation. - Molecular adsorption of pentacene on Au(001) (3)
- Obtained the adsorption geometry, diffusion energy barrier, rotation energy barrier, molecular distortion, charge transfer and bonding character. - Intermolecular interactions between pentacene molecules (3)
- Showed the directional intermolecular interaction of pentacene molecules.
- Found a meta-stable dimer configuration stabilized by the level-crossing between HOMO-antibonding state and LUMO-bonding state. - Ultrahydrophobic nano-structured surface of vertically aligned CNTs (see pat. 1, 2)
- Issued two patents on a nano-structured surface of CNTs with the drastic reduction of fluid frictions and adhesions. - Capillary forces of water nano-meniscus between AFM tips and substrates (4)
- Solved numerically the Kelvin equation without spherical shape approximation and calculated capillary forces between AFM tips and substrates.
- Collaborated with experimental group of Prof. Wonho Jhe (Seoul National University, Seoul, Korea).
Publications
| 5. | Kyuho Lee, Yoshitada Morikawa and Jaejun Yu, ¡°Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals¡±, Phys. Rev. B 75, 045402 (2007). |
| 4. | H. Choe, M.-H. Hong, Y. Seo, K. Lee, G. Kim, Y. Cho, J. Ihm, W. Jhe, ¡°Formation, manipulation, and elasticity measurement of a nanometric column of water molecules¡±, Phys. Rev. Lett. 95, 187801 (2005). |
| 3. | Kyuho Lee and Jaejun Yu, ¡°Ab initio study of pentacene on Au(001) surface¡±, Surf. Sci. 589, 8 (2005) |
| 2. | Noejung Park, Yoshiyuki Miyamoto, Kyuho Lee, Wooni Choi, Jisoon Ihm, Jaejun Yu and Seungwu Han, ¡°First-principles calculations on bromine adsorption at carbon nanotubes¡±, Chem. Phys. Lett. 403, 135 (2005). |
| 1. | N. Park, K. Lee, S. Han, J. Yu, and Jisoon Ihm, ¡°Energetics of large carbon clusters: crossover from fullerenes to nanotubes¡±, Phys. Rev. B 65, 121405 (2002). |
Patents and Inventions
- ¡°Reduced fluid friction nanostructured surface of carbon nanotube array¡±, KR10-0582170-0000, 15 May 2006.
- ¡°Self-cleaning nanostructured surface of carbon nanotube array¡±, KR10-0539664-0000, 22 December 2005.
Conference Presentations (International)
| 11. | January 2007, ¡°Application of van der Waals Density Functional to the Physisorption of n-butane on Cu(111) and Au(111)¡±, International symposium on theories of organic/metal interfaces, Osaka, Japan.1. January 2007, ¡°Application of van der Waals Density Functional to the Physisorption of n-butane on Cu(111) and Au(111)¡±, International symposium on theories of organic/metal interfaces, Osaka, Japan. |
| 10. | December 2006, ¡°Self-consistent van der Waals Density Functional Calculation¡±, International conference on quantum simulator and design, Hiroshima, Japan. |
| 9. | November 2006, ¡°Self-consistent van der Waals Density Functional Calculation¡±, International workshop on first principles calculation of correlated electrons, Tokyo, Japan. |
| 8. | November 2006, ¡°Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals¡±, Handai nanoscience and nanotechnology international symposium, Osaka, Japan. |
| 7. | November 2006, ¡°Self-consistent van der Waals Density Functional Calculation¡±, The 9'th Asian workshop on first-principles electronic structure calculations, Seoul, Korea. |
| 6. | November 2003, ¡°First-principles study of electronic structure and interactions of the pentacene molecules on Au(001) surface¡±, The 6'th Asian workshop on first-principles electronic structure calculations, Tsukuba, Japan. |
| 5. | July 2003, ¡°Surface Reconstruction of Nanodiamond Surface¡±, International Conference on the Science and Application of Nanotubes, Seoul, Korea. |
| 4. | March 2003, ¡°First-principles study of the self-assembled pentacene molecules on metal substrates¡±, APS March meeting, Austin, TX, USA. |
| 3. | January 2003, ¡°First-principles study of the self-assembled pentacene molecules on metal surfaces,¡±, XI International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, ICTP, Trieste, Italy |
| 2. | July 2002, ¡°Energetics of large carbon clusters: Crossover from fullerenes to nanotubes¡±, International Conference on the Science and Application of Nanotubes, Boston, MA, USA. |
| 1. | October 2001, ¡°First-principles tight-binding method for the large scale electronic structure calculations¡±, The 4'th Asian workshop on first-principles electronic structure calculations, National Taiwan University, Taipei. |
Professional Experience
- 2008-present Postdoctoral Research Associate
Renssenlaer Polytechnic Institute (RPI),
110 8th Street, Troy, NY 12180, USA - 2007 Postdoctoral Researcher
National Renewable Energy Laboratory (NREL),
1617 Cole Blvd. Golden, CO 80401-3393, USA
- Organic/Metal interface
- van der Waals density functional - 2005-2007 Postdoctoral Researcher
The Institute of Scientific and Industrial Research (ISIR),
Osaka University, Ibaraki, Osaka, Japan
- Organic/metal interface
- van der Waals density functional - 1999-2001 Teaching Assistant
School of Physics, Seoul National University, Seoul, Korea
- 2001 Undergraduate solid state physics
- 2000 Undergraduate solid state physics
- 1999 Undergraduate quantum mechanics - 1996-98 Teaching Assistant
Department of Physics, Sogang University, Seoul, Korea
- 1998 Undergraduate solid state physics
- 1997 Undergraduate mathematical physics
- 1996 Undergraduate mathematical physics - 1994-96 Military Service
Goo-Lee, Kyung-Kee, Korea
- Private 1st Class, Chemical weapons neutralizer - 1993 Teaching Assistant
Department of Physics, Sogang University, Seoul, Korea
- Lab sections for introductory physics courses
Computer Proficiency
- Computer languages: FORTRAN77/90/95, C, C++, Mathematica, UNIX shell scripts
- Math libraries: LAPACK, ScaLAPACK, MPI, FFTW, ESSL, PESSL
- 2D plotting tools: gnuplot, Grace
- 3D visualization tools: OpenDX, xmakemol
- Graphics tools: xfig, GIMP, Photoshop, Illustrator
- Publishing tools: LaTeX, BibTeX, MS-Word, EndNote
- Presentation tools: MS-PowerPoint, OpenOffice
Languages :
Korean (native), English (moderate)
Hobbies:
Mountaineering, Rock climbing, Ice climbing.
References
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