pseudopotential


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pseudopotential

[‚sü·də·pə′ten·chəl]
(solid-state physics)
The common effective potential for electrons in a crystal lattice that is calculated in the orthogonalized plane-wave method and in the pseudopotential method, and that is relatively weak (except for diffracted electrons) because the electrons are moving rapidly past the atoms in the lattice.
References in periodicals archive ?
TIME-BRIDGE aims at solving the time-scale problem by borrowing a concept well known and developed in the field of first-principles simulations: the pseudopotential ansatz.
He covers the fundamentals and methods of electronic structure, including quantum description of matter, the density functional theory, basic energy band theory, Green's function, disordered alloys, first-principles molecular dynamics, general principles associated with materials design, and methods of electronic structure calculations, such as pseudopotential, the Korringa-Kohn-Rostoker method, and augmented plane wave methods.
These scientists created a program entitled Pseudopotential Algorithms for Real Space Eigenvalue Calculations (PARSEC) on which RSDFT is based.
The ionic potential is approximated by a pseudopotential proposed by Shaw in [23].
Indeed, there is a request of presence of repulsive potential interaction between identical kind of particles (recall S-wave repulsive pseudopotential interaction between atoms in the superfluid liquid [sup.
So, to sum it up: a semilocal pseudopotential is a general Hermitian operator in the spherically symmetric problem (i.
and finally we arrive at the separable form of the l dependent pseudopotential
More ab initio theories directly calculate the full electronic states of the system, typically calculating the contribution of each atom to the electronic potential self-consistently within density functional or pseudopotential theory (see for example A.
Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods.
is the Fourier transform of a S-wave pseudopotential in the momentum space:
The resulting pseudopotential confines the ions radially in a well with a secular frequency [v.
267 TROULLIER N,PHYS REV B,vol 0043,page 1993,1991,cites= 126,EFFICIENT PSEUDOPOTENTIALS FOR PLANE-WAVE CALCULATIONS