Sentence examples for electron calculations from inspiring English sources

The generator coordinate method (GCM) has been used to design basis sets that properly represent the electronic density on the Mo and O atoms for all electron calculations, while a variant of the GCM method has been employed to design a valence basis set for the Mo atom for the pseudopotential calculations.

All electron calculations and a double numerical basis set with polarization functions (DPN) were employed with a global orbital cut off of 3.7 Å.

Both x-ray and electron calculations are optimistic in assuming negligible scattering outside the chosen voxel and an ideal detector (DQE = 1) that collects all diffracted electrons.

We benchmark the GBRV potentials, as well as two other pseudopotential sets available in the literature, to all-electron calculations in order to validate their accuracy.

Design and characterization of the structural, electronic, and magnetic properties of armchair boron-nitride, BN (B27N27H18), nanosheets were performed by means of density functional theory all-electron calculations.

To resolve multicenter Coulomb singularity in all-electron calculations of polyatomic molecules, this method utilizes highly adaptive molecular grids which consist of spherical atomic grids.

The focus is laid on all-electron calculations, having the highest requirement onto the basis set, which must be able to represent the orthogonal eigenfunctions as well as the electrostatic potential.

A comparative study of the computational efficiency of the proposed higher-order finite-element discretizations suggests that the performance of finite-element basis is competing with the plane-wave discretization for non-periodic local pseudopotential calculations, and compares to the Gaussian basis for all-electron calculations to within an order of magnitude.

Many-electron calculations yield Si O third- and O O fourth-nearest-neighbor bonding distances in the same 0.4 0.5 nm MRO regime.

The component analysis of XAS was done through first principles' all-electron calculations based on density functional theory (DFT) [8] using generalized gradient approximations [9], as implemented in the Wien2k package (Vienna, Austria) [10].

All-electron calculations within the PAW method were used to model core-level shifts within the initial state method.