References

Electronic structure

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• 13. 3. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).

Ab initio molecular dynamics

• 4. Marx and J. Hutter, Ab Initio Molecular Dynamics

Density functional theory

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Normconserving pseudopotential

• 14. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).

Ultrasoft pseudopotential

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Iterative diagonalization

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Original references for Davidson method and RMM-DIIS

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Charge density mixing

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Original references for the improved Broyden’s second method

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Real-space projection of the nolocal pseudopotential

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K-point sampling

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Smearing method

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Nudged elastic band and quenched molecular dynamics method

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Fast inertial relaxation engine

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Dipole correction

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Effective screening medium (ESM) method

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Efficient implementation of the van der Waals density functional

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DFT+U

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Crystal orbital overlap analysis

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Vibrational analysis

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