Total Energy and Forces : Some Numerical Examples

• Numerical examples of calculations of total energy, equation of state and Hellman-Feynman forces are given. The calculation of first principles phonons is also exemplified with fcc Al and bcc U. A comparison between a few selected exchange and correlation functionals is also made for the calculation of the equation of state.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

Core State

Dynamical Matrix

Phonon Dispersion

Phonon Spectrum

Ultrahigh Pressure

Publikations- och innehållstyp

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kap (ämneskategori)