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.

Subject headings

NATURVETENSKAP  -- Fysik (hsv//swe)

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

Keyword

Core State

Dynamical Matrix

Phonon Dispersion

Phonon Spectrum

Ultrahigh Pressure

Publication and Content Type

ref (subject category)

kap (subject category)