Sentence examples for correlation and exchange from inspiring English sources

Unfortunately, despite many advances, accurate determination of the spin-state energetics of Fe(II) complexes still poses a remarkable challenge for virtually all applicable forms of electronic structure theory due to being controlled by a delicate balancing between correlation and exchange effects.

It is noted that all the electron-electron interactions including the correlation and exchange effects are fully incorporated in the calculation.

The B2PLYP functional is a double hybrid functional which is a combination of the generalized gradient approximations for the correlation and exchange, the Hartree-Fock exchange and a second order correlation term which is included by perturbation theory [11].

Here, we use the local density approximation (LDA) to describe electron correlation and exchange interactions because it tends to approximately compensate for the lack of treating van der Waals interactions.

All of the calculations were performed by using the PBESOL functional 55 for the correlation and exchange functionals and the SCF convergence for the energy was set at ×10−12 Eh.

This study was designed to identify the species composition, phylogenetic correlation and geographical exchange of the two free-floating Ulva populations in the Yellow Sea and East China Sea.

But considering the negative correlation between oil price and exchange rate, the dollar factor is mainly affected by the exchange rate.

The correlation correction to the electrostatic energy forms part of Eintra-corr in LMP2 partitioning (along with correlation corrections to induction energy and exchange repulsion), which is repulsive for all of the H3N⋅⋅⋅XY systems.

We thus adduce that SCAN reasonably describes the delicate balance between the exchange, correlation and spin-orbit coupling interactions, which underlie spin-resolved band structures.

The temporal evolution, stability and phase-space dynamics of nonlinear ion acoustic shocks are investigated numerically to elucidate the effects of quantum diffraction, electron exchange correlation and ion kinematic viscosity.

To motivate our model, we show that observed correlations between terms of trade and exchange rates are more consistent with our traditional assumptions about nominal rigidities than with a popular alternative based on local-currency pricing.