Sentence examples for functional calculation from inspiring English sources

The chapter also provides theoretical study of hand-built models, calculating the strain and energy states and comparing with density functional calculation (DFC).

The fundamental thermal properties were also predicted based on a hybrid functional calculation.

The synthon was demonstrated to be robust by our density functional calculation.

Using a local density functional calculation, we investigate the adsorption energies, geometries and electronic structures of single Cu2+ and Fe2+ ions on a Si(100) surface.

A model for a second harmonic generation (SHG) at the metal/electrolyte interface is proposed and treated by an electron density functional calculation.

A brief density functional calculation was conducted to have an insight into the electronic structure characteristic of the bis-4-MOSB in the scintillation process.

Within the framework of density function theory, density functional calculations were carried out using the generalized gradient approximations/PBE [26] exchange correlation potential embedded within the DMol3 [27].

Q.W. acknowledges support from NCCR Marvel (hybrid functional calculations).

Lany, S. Semiconductor thermochemistry in density functional calculations.

VandeVondele, J. et al. Quickstep: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach.

Therefore, hybrid density functional calculations are expensive and challenging even for the systems consisting of hundreds of atoms.