Scale bridging materials physics: Active learning workflows and integrable deep neural networks for free energy function representations in alloys
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The thermochem. of the RuO42- + MnO4- RuO4- + MnO42- redox reaction in aq. soln. is studied by sep. d.-functional-based ab initio mol.-dynamics simulations of the component half reactions RuO42- -> RuO4- + e- and MnO42- -> MnO4- + e-. We compare the result ...
A method for simultaneously thermostatting an atomistic region and absorbing energetic pulses impinging on the atormstic/continuum interface from the atomistic region is developed to operate within the framework of the coupled atomistic/discrete dislocatio ...
The optical properties of mols. in complex environments were studied within hybrid time-dependent d. functional theory / mol. mechanics (TDDFT/MM) simulation studies. The potential energy surface in the excited state is described within time-dependent d. f ...
Chemical reactions and chemical equilibria. Thermodynamics of ideal and real solutions. Statistical Mechanics, microcanonical ensemble, canonical ensemble. ...
The kinetics of biomolecular isomerization processes, such as protein folding, is governed by a free-energy surface of high dimensionality and complexity. As an alternative to projections into one or two dimensions, the free-energy surface can be mapped in ...
The CamClay model has been extensively used in numerous research programmes for constitutive modelling in Soil Mechanics during the past quarter of a century. Several derivations of this model are now available and routinely used for numerical simulations ...
We present a detailed discussion of the evolution of a statistical ensemble of quantum mechanical systems coupled weakly to a bath. The Hilbert space of the full system is given by the tensor product between the Hilbert spaces associated with the bath and ...
This thesis is devoted to the study of screening and polarisation effects in a quantum plasma of electrons and protons, when the system is close to a dilute gas of hydrogen atoms. This atomic phase is obtained by considering a coupled low-density and low-t ...
A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle statistical operator to introduce a ''projected'' free en ...
We derived an orbital dependent Kohn-Sham based scheme for the correction of the self-interaction error in DFT, which is particularly suited for the study of open shell molecular systems. Our approach is based on a weighted form of the Perdew and Zunger (P ...