The density functional theory (DFT) foundations date from the 1920s with the work of Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s, and particularly with the appearance of
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 ...
The model proposed in this paper is a general one-dimensional Markov process subordinated by additive functionals of another independent Markov process. In particular, we have established an approximate closed-form density formula for a time-changed Markov process Y˜t:=Yτt where τt is an ...
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 ...
Table 1 collects performance data from the simulations. For illustration, the computational time spent in the assembly and solver for our implementation is expressed in relative terms, showing clear savings for the reduced model. Table 1. Simulation data for Problem 5.4. Simulation# (slave)# (slav...
disturbances and physical parameter uncertainties (such as specific heat capacity and density), an internal model controller is used to generate the external input for the linearising state feedback. Assuming actual daily profiles of solar radiation, the performance of the control scheme is evaluated ...
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 ...
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...
In this work, two new local hybrid exchange–correlation density functionals are constructed from first-principles, promoting generality and transferability. We show that constraint satisfaction can be achieved even for admixtures with full exact exchange, without sacrificing accuracy. The performance of ...