Development and acceleration of quantum chemistry package based on real-space numerical method = 실공간 수치 방법 기반 양자화학 패키지 개발 및 가속화

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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.
Advisors
Kim, Woo Younresearcher김우연researcher
Description
한국과학기술원 :화학과,
Publisher
한국과학기술원
Issue Date
2017
Identifier
325007
Language
eng
Description

학위논문(박사) - 한국과학기술원 : 화학과, 2017.8,[vii, 106 p. :]

Keywords

density functional theory▼aparallel computing▼areal-space method▼aelectronic structure calculation▼aquantum chemistry; 밀도범함수이론▼a병렬 계산▼a실공간방법론▼a전자구조계산▼a양자화학

URI
http://hdl.handle.net/10203/242167
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=718923&flag=dissertation
Appears in Collection
CH-Theses_Ph.D.(박사논문)
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