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Showing results 1 to 14 of 14

1
Development of a DFT code using Lagrange-sinc functions as a basis set and its numerical accuracy

Choi, Sunghwan; Hong, Kwang-Woo; Kim, Jaewook; Kim, Woo-Youn, 19th International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XIX), Tamkang University, 2014-11-12

2
Efficient Basin-Hopping Sampling of Reaction Intermediates Through Fragmented Molecules

Kim, Yeon Joon; Choi, Sunghwan; Kim, Woo-Youn, Asian CORE Winter School on Frontiers of Molecular, Photo-, and Material Sciences, Institute of Atomic and Molecular Sciences, Academia Sinica, 2014-02-24

3
Efficient method for sampling intermediates of chemical reactions: Basin-hopping with molecular fragmentation and graph theory

Kim, Yeon Joon; Choi, Sunghwan; Kim, Woo-Youn, IUPAC-2015, Korean Chemical Society, 2015-08-10

4
Implementation of Lagrange function-based density functional theory and its applications

Choi, Sunghwan; Hong, Kwang-Woo; Kim, Jaewook; Kim, Woo-Youn, 10th Triennial Congress of the World Association of Theoretical and Computational Chemists(WATOC 2014), Pontificia Universidad Católica de Chile, 2014-10-07

5
Implementation of the Projector Augmented Wave Method in a Lagrange-sinc-based DFT code

Kang, Sungwoo; Kim, Woo-Youn, IUPAC-2015, Korean Chemical Society, 2015-08-13

6
Investigation of Chemical Applicability of Lagrange-sinc basis for Density Functional Calculations

Hong, Kwang-Woo; Choi, Sunghwan; Kim, Jaewook; Kim, Woo-Youn, Hands-on Summer School: Electronic Structure Theory for Materials and (Bio)molecules, UCLA Institue for Pure & Applied Mathematics, 2014-07-21

7
Investigation of Lagrange-sinc Function as Basis Set for Density Functional Theory in terms of Chemical Accuracy

Choi, Sunghwan; Hong, Kwang-Woo; Kim, Jaewook; Kim, Woo-Youn, Current Topics in Theoretical Chemistry 2014, International academy of quantum molecular science, 2014-08-25

8
Massively Parallelized Evaluation of Orbital Dependent Exchange Potential in Real Space Formula

Choi, Sunghwan; Hong, Kwang-Woo; Kim, Jaewook; Kim, Woo-Youn, IUPAC-2015, Korean Chemical Society, 2015-08-13

9
New way of making initial guess for Iterative Self Consistent Field Procedure in Grid based method

Lim, Jaechang; Choi, Sunghwan; Kang, Sungwoo; Hong, Kwang-Woo; Kim, Woo-Youn, IUPAC-2015, Korean Chemical Society, 2015-08-13

10
Numerical accuracy of Lagrange-sinc basis set for atoms and molecules in density functional calculations

Hong, Kwang-Woo; Choi, Sunghwan; Kim, Jaewook; Kim, Woo-Youn, IUPAC-2015, Korean Chemical Society, 2015-08-13

11
Performance of a DFT code using Lagrange-sinc basis set for ground and excited state calculations: Exact exchange and Multiconfiguration effects

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook; Kim, Woo-Youn, The 9th International Conference on Computational Physics, National University of Singapore, 2015-01-07

12
Representation performances of derivatives in Finite Difference Method

Choi, Sunghwan; Hong, Kwangwoo; Kim, Woo-Youn, 2014 KAIST-KYOTO-NTHU Junior Chemist Symposium, KAIST, Kyoto University, National Tsing Hua University, 2014-02-11

13
Supersampling double grid method to improve accuracy of real space electronic structure calculation

Ryu, Seongok; Choi, Sunghwan; Hong, Kwang-Woo; Kim, Woo-Youn, IUPAC-2015, Korean Chemical Society, 2015-08-13

14
The computational study on pi-accepting ability of bicyclic bridgehead phosphoramidite (Briphos)

Lee, Ansoo; Ahn, Seihwan; Kang, Kyungjun; Seo, Min-Seob; Kim, Yeonjoon; Kim, Woo-Youn; Kim, Hyunwoo, The Winter School of Sokendai/Asian CORE Program, Institute for Molecular Science (IMS), 2015-01-14

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