Pseudopotentials semilocal

For the Ve-U2 +xt contribution, we have performed a one-electron ab initio calculation where the two Li+ cores and the electron-xenon effects have been replaced by semilocal pseudopotentials [22]. 

The leading point-charge terms usually have to be augmented by correction terms AV, which may be formulated in a local, semilocal or nonlocal form. The advantage of these element-specific pseudopotentials is their economy regarding the number of necessary parameter sets to cover the whole Periodic Table. Once they have been generated for every element separately, they may be applied in calculations on compounds with arbitrary composition. Moreover, the pseudopotential adjustment itself is further simplified when the central-field approximation is used in the necessary atomic calculations. 

Most of the modem pseudopotentials or effective-core potentials use a semilocal ansatz for at least those angular quantum numbers of the occupied one-electron states present in the core and the valence. For the higher angular quantum numbers some approaches keep a local potential, some others do not. For two-component calculations the following ansatz can be used ... 

Casula addressed the problem of the localization error in QMC and could demonstrate that parts of the nonlocal potential can be implemented quite simply in QMC. Badinski and Needs compared standard localized pseudopotentials with the semilocal form of Casula and found only a small effect. ... 

Spin-orbit effects can be incorporated using a two-component relativistic method for the atom such as the Wood-Boring method. In this case, the usual representation is a semilocal form as is used in the pseudopotential method. 

Delley B (1990) An all-electron numerical method for solving the local density functional for pol) tomic molecules. J Chem Phys 92(1) 508 Delley B (2000) From molecules to solids with the DMoP approach. J Chem Phys 113(18) 7756 Delley B (2002) Hardness conserving semilocal pseudopotentials. Phys RevB 66(15) 155125 Ferre N, Assfeld X, Rivah JL (2002) Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method. J Comput Chem 23(6) 610 Field MJ, Bash PA, Karplus M (1990) A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations. J Comput Chem 11(6) 700... 

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