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 ?
In the second step, which was performed only with the BP functional, we used pseudopotentials for the lanthanoids, where the core-shell electrons were sub-stituted by the scalar-relativistic 4f-in-core (substituting 46 (La) to 60 (Lu) inner electrons) pseudopotential [10,33] and the corresponding (7s6p5d)/[5s4p3d] [10], (5s5p4d)/[4s4p3d] + 2s1p1d [10,34], and (6s6p5d)/[4s4p4d] + 2s1p1d [10,34,35] basis sets for lanthanoids.
All calculations were performed by CASTEP simulation package [27], The ion-electron interaction is represented by Vanderbilt ultrasoft pseudopotential [28] and exchange-correlation effects were treated within the generalized gradient approximation (GGA) [29].
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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.
The interaction between ionic cores and valence electrons is modeled with Troullier-Martins nonlocal pseudopotential.
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.
In this work, the EIIP sequence indicators were used, the energy of delocalized electrons in amino acids and nucleotides has been calculated as the Electron-Ion Interaction Pseudopotential (EIIP).
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.
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.
Shaoping Tang, a researcher at Texas Instruments in Dallas, has used MSI's CASTEP/Plane Wave quantum mechanical pseudopotential software to study the super-lattice interfaces of Si[O.