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].
52 Name Description epb2 Thermal problem ecl32 Semiconductor device bayer01 Chemical process g7jac200sc Economic problem finan512 Economic problem 2cubes_sphere Electromagnetics torso2 2D/3D problem FEM_3D_thermal2 Nonlinear thermal scircuit Circuit simulation cont-300 Optimization problem Ga41As41H72
Pseudopotential method F1 Stiffness matrix rajat24 Circuit simulation language Directed graph af_shell9 Sheet metal forming ASIC_680ks Circuit simulation ecology2 Circuit theory Hamrle3 Circuit simulation thermal2 Unstructured FEM cage14 DNA electrophoresis Transport Structural problem G3_circuit Circuit simulation kkt.
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.
