期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 10, 期 11, 页码 4813-4822出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct5004934
关键词
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资金
- ICYS-NAMIKI, NIMS
- MEXT, Japan [22104005]
- JSPS, Japan [25810015, 26610120]
- Strategic Programs for Innovative Research (SPIRE)
- Computational Materials Science Initiative (CMSI), Japan
- Grants-in-Aid for Scientific Research [25810015, 26610120, 22104005, 26246021] Funding Source: KAKEN
- EPSRC [EP/G024812/1] Funding Source: UKRI
Multisite local orbitals, which are formed from linear combinations of pseudoatomic orbitals from a target atom and its neighbor atoms, have been introduced in the large-scale density functional theory calculation code CONQUEST. Multisite local orbitals correspond to local molecular orbitals so that the number of required local orbitals can be minimal. The multisite support functions are determined by using the localized filter diagonalization (LFD) method [ Phys. Rev. B 2009, 80, 205104]. Two new methods, the double cutoff method and the smoothing method, are introduced to the LFD method to improve efficiency and stability. The Hamiltonian and overlap matrices with multisite local orbitals are constructed by efficient sparse-matrix multiplications in CONQUEST. The investigation of the calculated energetic and geometrical properties and band structures of bulk Si, Al, and DNA systems demonstrate the accuracy and the computational efficiency of the present method. The representability of both occupied and unoccupied band structures with the present method has been also confirmed
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