-
ultrasoft pseudopotentials and
libraries of
generated pseudopotentials. GBRV
pseudopotential site : This site
hosts the GBRV
pseudopotential library PseudoDojo :...
- is
based on density-functional theory,
plane wave
basis sets, and
pseudopotentials (both norm-conserving and ultrasoft).
ESPRESSO is an
acronym for opEn-Source...
- ab
initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the
projector augmented wave method, and a
plane wave
basis set...
-
position at the
Karpov institute in
Moscow working among other things on
pseudopotentials. However, he was
later denounced during the
Great Purge, imprisoned...
- with the
valence electrons. The use of an
effective interaction, a
pseudopotential, that
approximates the
potential felt by the
valence electrons, was...
-
number of plane-waves. When this
property is
combined with
separable pseudopotentials of the Kleinman-Bylander type and pre-conditioned
conjugate gradient...
- time-dependent
density functional theory (TDDFT) calculations.
Octopus employs pseudopotentials and real-space
numerical grids to
propagate the Kohn–Sham orbitals...
-
standard basis sets or the pseudo-atomic
orbitals from plane-wave
pseudopotentials. By
minimizing the
total energy of the system, an
appropriate set of...
- \langle p_{j}|},
which can be seen as the
basis for
implementation of
pseudopotentials within PAW, as the
nuclear coulomb potential can now be substituted...
-
performs ab
initio quantum mechanical total energy calculations using pseudopotentials and a
plane wave
basis set.
PARATEC is
designed primarily for a m****ively...
