Here models are presented in which these low-order matrices can be related to the ground-state electron density. This allows nonlocal energy density functionals to be constructed within the framework of such models. Finally, results emerging from these models have led to the derivation of some ...
computational load, and the model performance depends critically on a proper selection of local coordinates, which relies on human intuition and is not easy to optimize. Therefore, we think that the combination of DeepH with ENN might open new possibilities for the deep-learning modeling of ...
Accuracy in predicting torsional energies relevant to drug discovery. Methods compared are QM (red and green), molecular mechanics (blue), and ANI (orange) performance on 45 torsion profiles containing C, H, N, and O atomic elements. The gray dots represent the MAD of a given torsion scan ...
A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods: The Performance of ab Initio, Density Functional,... How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry? La...
This forged a precise link between first- and second-order density matrices andVxc(r). Here models are presented in which these low-order matrices can be related to the ground-state electron density. This allows nonlocal energy density functionals to be constructed within the framework of such ...
L. Goerigk, S. Grimme, Accurate dispersion-corrected density functionals for general chemistry applications, in: P. Comba (Ed.), Modeling of Molecular Properties, Wiley-VCH, Weinheim, 2011, pp. 3-16.L. Goerigk, S. Grimme. Accurate dispersion-corrected density functionals for general chemistry...
where 𝜌ρ is the density and 𝜏τ is the Hubble onstant, i.e., the Hubble law has the form: 𝑣=𝜏 𝑅,v=τ R, (2) where 𝑣v is the recessional velocity, typically expressed in km/s, and 𝑅R is the proper from the galaxy to the observer O measured in mega pars...
where 𝜌ρ is the density and 𝜏τ is the Hubble onstant, i.e., the Hubble law has the form: 𝑣=𝜏 𝑅,v=τ R, (2) where 𝑣v is the recessional velocity, typically expressed in km/s, and 𝑅R is the proper from the galaxy to the observer O measured in mega pars...
Every parameter was estimated with and without applying PSA so we could evaluate its performance. In order to estimate the propensities, a logistic regression model was chosen: 𝑚(𝜆̂,𝐱𝑖)=𝑒𝑥𝑝(𝜆̂𝖳𝐱𝑖)1+𝑒𝑥𝑝(𝜆̂𝖳𝐱𝑖)m(λ^,xi)=exp(λ^Txi)...