TCCL

Presentations

PI's Presentations

Selected Invited Lectures

E. Sim, "Utilizing DC-DFT for Functional Error Reduction," CECAM Flagship Workshop: Accelerating Improvements in Density Functional Theory, Lausanne, Swiss (Aug.21-25, 2023)

E. Sim, "Accurate Water-Water and Water-Molecule Interactions Using Density Functional Calculations," ICSM2023, Seoul, Korea (Aug.9-12, 2023)

E. Sim, "Density-corrected DFT applied to large systems," TDDFT Workshop, Newark, U.S.A. (Jul. 5-8, 2023)

E. Sim, "Extending density functional calculations beyond pure water," The 131th Korean Chemical Society National Meeting, Suwon Convention (Apr. 26-28, 2023)

E. Sim, "Extending density functional calculations beyond pure water" APATCC2023, Quy Nhon, Vietnam (Feb. 19-23, 2023)

E. Sim, "Producing accurate results with density-corrected density functional theory," Pacifichem (Dec 16-21, 2021)

E. Sim, "Recent Advances in Density-Corrected Density Functional Theory," The 128th Korean Chemical Society National Meeting, BEXCO (Oct 13-15, 2021)

E. Sim, "전산화학의 과거, 현재, 그리고 미래," 금요일에 과학터치, Seoul, (Apr. 30, 2021)

E. Sim, "Density-Corrected Density Functional Theory," Department of Chemistry, Pusan National University, Pusan (Nov 26, 2020)

E. Sim, "Density-Corrected Density Functional Theory," Student Invitation Seminar, Department of Chemistry, Postech, Pohang (Nov 19, 2020)

Selected Contributed Presentations

E. Sim, "Self-rolled nanotubes with controlled hollow interiors by surface grafts", Pacifichem / Honolulu, USA (Dec. 2015)

E. Sim, "Long-range quantum transfer processes : A pathway analysis", American Chemical Society National Meeting / Boston, Massachusetts, USA (Aug. 2010)

E. Sim, "Effect of the potential parameters on the electron transfer mechanism in donor-bridge-acceptor systems", American Conference on Theoretical Chemistry / Los Angeles, CA, USA (Jul, 2005)

E. Sim, "A current density functional approach to electronic conductance in molecular wire junctions", American Chemical Society National Meeting / New Orleans, Lousiana, USA (Mar, 2003)

E. Sim, "A new definition of kinetic energy density", American Physics Society March Meeting / Indianapolis, Indiana, USA (Mar, 2002)

E. Sim, "Fragility and dynamics of binary Lennard-Jones mixture glass model: Molecular dynamics study", Gordon Conferences on Malten Salts / Henniker, New Hampshire (Jul, 1999)

E. Sim, "Lennard-Jones glass model: Molecular dynamics study", American Conference on Theoretical Chemistry / Boulder, Colorado, USA (Jun, 1999)

E. Sim, "Atomic glass formation and local rearrangement: Amorphization in planar clusters", Materials Research Society Fall Meeting / Boston, Massachusetts (Nov, 1998)

E. Sim, "Dynamics and structure of a two dimensional Lennard-Jones amorphous system using molecular dynamics simulation", American Chemical Society National Meeting / Boston, Massachusetts, USA (Aug, 1998)

E. Sim, "Path integral simulation of charge transfer dynamics in photosynthetic reaction centers", 30th Midwest Theoretical Chemistry Conference / Urbana, Illinois, USA (May, 1997)

Students' Presentations

Domestic Conferences

[Oral] S. Lee, Y. Kim, E. Sim, "Active Site Determination in Embedding Calculations: A Density Sensitivity and Orbital Localization Approach" 133rd General Metting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 24-26, 2024)

[Poster] M. Lee, B. Kim, Y. Kim, E. Sim, "Density and Dispersion Corrected Density Functional Theory" 133rd General Metting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 24-26, 2024)

[Poster] B. Kim, Y. Kim, E. Sim, "Basis Set Extrapolation of HF/ROHF-DFT" 133rd General Metting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 24-26, 2024)

[Poster] Y. Kim, E. Sim, "Comparison of The Performance of HF-DFT with vdW-functionals in Condensed Phase Calculations" 133rd General Metting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 24-26, 2024)

[Poster] J. Shin, Y. Kim, E. Sim, "Hartree-Fock DFT for Dipole Moments" 133rd General Metting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 24-26, 2024)

[Poster] S. Kim, Y. Kim, E. Sim, "Exploring Jacob’s Ladder: Density Sensitivity in Density-Corrected Density Functional Theory" 133rd General Metting of the Korean Chemical Society, Convention Center, Suwon, Korea (April 24-26, 2024)

[Oral] Y. Kim, E. Sim, "HF-DFT Transferability in Solid-State Chemistry: A Case Study of CO-NaCl(100)" 2024 신촌지역 화학과 대학원생 공동 워크샵 (February 25. 2024)

[Oral] M. Lee, E. Sim, "Density and Dispersion Aspects in Dual-Calibrated Density Functional Theory" 2024 Yonsei Ewha Sogang Theoretical / Computational Chemistry Workshop 서강대학교 (Jan 11. 2024)

[Oral] S. Lee, E. Sim, "Determining Active Sites through Density Sensitivity in Projection Based Embedding" 2024 Yonsei Ewha Sogang Theoretical / Computational Chemistry Workshop 서강대학교 (Jan 11. 2024)

[Poster] S. Kim, Y. Kim, E. Sim, "Basis Set Superposition Error and Counterpoise Correction in Hartree-Fock DFT" 132nd General Meeting of the Korean Chemical Society, Kimdaejung Convention Center, Gwangju, Korea (Oct 25-27, 2023)

International Conferences

[Poster] Y. Kim, K. Burke, E. Sim, "Energy predictions of HF-DFT in periodic systems" Accelerating Improvements in Density Functional Theory, CECAM-HQ-EPFL, Lausanne, Switzerland (August 21-25, 2023)

[Poster] S. Song, S. Vuckovic, K. Burke, E. Sim, "Practical Density-Corrected DFT Functional" 12th Triennial Congress of the World Association of Theoretical and Computational Chemists, Vancouver, Canada (July 5, 2022)

[Poster] Y. Kim, D. Kim, M. Cho, E. Sim, "Vacancies: Meta-Stabilization for Phase-Change Memory" 12th Triennial Congress of the World Association of Theoretical and Computational Chemists, Vancouver, Canada (July 5, 2022)

[Oral] S. Song, E. Sim, "Importance of error decomposition in empirical density functionals" RUTGERS (TD)DFT Student Seminar Series, Online & Newark, NJ, USA (July 13, 2021)

[Poster] S. Nam, E. Sim, "Separation of density-driven error and functional error of density functional theory calculations via Kohn-Sham inversion" 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Tromsø, Norway (July. 11-17, 2019)

[Poster] S. Song, E. Sim, "Density sensitivity analysis of DFT: Measurement and Practical Solution" 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Tromsø, Norway (July. 11-17, 2019)

[Poster] S. Song, K. Burke, E. Sim, "Correction abnormal DFT calculation via density correction" International Symposium on Ab Initio Electron Dynamics Simulations, Tsukuba, Japan (Nov. 14-16, 2018)

[Poster] S. Song, M. Kim, E. Sim, "Correcting DFT problems for the spin-state of transition metal complexes" The 21st Asian Workshop on First-Principles Electronic Structure Calculations, KAIST, Daejeon (Oct. 29-31, 2018)

[Poster] Y. Kim, S. Song, E. Sim, "Non-Covalent Interactions in Density Functional Calculations" The 21st Asian Workshop on First-Principles Electronic Structure Calculations, KAIST, Daejeon (Oct. 29-31, 2018)

[Poster] M. Kim, E. Sim, "Abnormalities in Density Functional Calculations on Ions and Radicals and its solution: Density-Corrected Density Functional Theory" The 21st Asian Workshop on First-Principles Electronic Structure Calculations, KAIST, Daejeon (Oct. 29-31, 2018)