English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

The basic idea of Frozen-Density Embedding Theory (FDET) is the constrainedminimisation of the Hohenberg-Kohn density functional $E^{HK}[\rho]$ performedusing the auxiliary functional $E_{v_{AB}}^{FDET}[\Psi_A,\rho_B]$, where$\Psi_A$ is the embedded $N_A$-electron wave-function and$\rho_B(\vec{\mathrm{r}})$ a non-negative function in real space integrating toa given number of electrons $N_B$. This choice of independent variables in thetotal energy functional $E_{v_{AB}}^{FDET}[\Psi_A,\rho_B]$ makes it possible totreat the corresponding two components of the total density using differentmethods in multi-level simulations. We demonstrate, for the first time, theapplications of FDET using $\rho_B(\vec{\mathrm{r}})$ reconstructed from X-raydiffraction data on a molecular crystal. For eight hydrogen-bonded clustersinvolving a chromophore (represented with $\Psi_A$) and the glycylglycinemolecule (represented as $\rho_B(\vec{\mathrm{r}})$), FDET is used to deriveexcitation energies. It is shown that experimental densities are suitable to beused as $\rho_B(\vec{\mathrm{r}})$ in FDET based simulations.

Frozen-Density Embedding Theory based simulations with experimental electron densities