DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Kim, Woo Youn | - |
dc.contributor.advisor | 김우연 | - |
dc.contributor.author | Choi, Sunghwan | - |
dc.contributor.author | 최성환 | - |
dc.date.accessioned | 2018-05-23T19:39:49Z | - |
dc.date.available | 2018-05-23T19:39:49Z | - |
dc.date.issued | 2017 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=718923&flag=dissertation | en_US |
dc.identifier.uri | http://hdl.handle.net/10203/242167 | - |
dc.description | 학위논문(박사) - 한국과학기술원 : 화학과, 2017.8,[vii, 106 p. :] | - |
dc.description.abstract | In this dissertation, the development and acceleration of quantum chemistry package(ACE-Molecule) based on Lagrange-sinc basis function are discussed. Also, newly proposed methods based on optimized effective potential based methods for excited states, which is implemented on ACE-Molecule are contained. Applying pseudopotential and projector-augmented-wave methods, the fast convergence of accuracy in DFT calculations with Lagrange basis function is shown. Additionally, for excitation calculations, high accuracies of proposed variation of configuration interaction methods using the optimized effective potential method are validated. On the other hand, acceleration of DFT calculations in physical and numerical manners are included. A technique to smooth out interactions due to the nuclei of atoms, a number of used Lagrange basis functions is cut down without loosing accuracy of calculations and initial guess method for general real-space is introduced. In computational perspective, results of ACE-Molecule applying graphical processing units and large-scale parallel computing are included. | - |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | density functional theory▼aparallel computing▼areal-space method▼aelectronic structure calculation▼aquantum chemistry | - |
dc.subject | 밀도범함수이론▼a병렬 계산▼a실공간방법론▼a전자구조계산▼a양자화학 | - |
dc.title | Development and acceleration of quantum chemistry package based on real-space numerical method | - |
dc.title.alternative | 실공간 수치 방법 기반 양자화학 패키지 개발 및 가속화 | - |
dc.type | Thesis(Ph.D) | - |
dc.identifier.CNRN | 325007 | - |
dc.description.department | 한국과학기술원 :화학과, | - |
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