References

Electronic structure

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Ab initio molecular dynamics

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Density functional theory

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Normconserving pseudopotential

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Ultrasoft pseudopotential

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Iterative diagonalization

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Original references for Davidson method and RMM-DIIS

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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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