Hard and soft materials: Putting consistent van der Waals density functionals to work

We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all within the consistent formulation of the van der Waals density functional (vdW-DF) method [JPCM 32, 393001 (2020)]. Use of this chain of nonempirical XC functionals allows us to map when the inclusion of truly nonlocal exchange and of truly nonlocal correlation is important. Here we begin the mapping by addressing hard and soft material challenges: magnetic elements, perovskites, and biomolecular problems. We also predict the structure and polarization for a ferroelectric polymer. To facilitate this work and future broader explorations, we present a stress formulation for spin vdW-DF and illustrate the use of a simple stability-modeling scheme. The modeling supplements DFT (with a specific XC functional) by asserting whether the finding of a soft mode (an imaginary-frequency vibrational mode, ubiquitous in perovskites and soft matter) implies an actual DFT-based prediction of a low-temperature transformation.

A monolithic approach toward coupled electrodynamic–thermomechanical problems with regard to weak formulations

Weak formulations of boundary value problems are the basis of various numerical discretization schemes. They are classically derived applying the method of weighted residuals or a variational principle. For electrodynamical and caloric problems, variational approaches are not straightforwardly obtained from physical principles like in mechanics. Weak formulations of Maxwell’s equations and of energy or charge balances thus are frequently derived from the method of weighted residuals or tailored variational approaches. Related formulations of multiphysical problems, combining mechanical balance equations and the axioms of electrodynamics with those of heat conduction, however, raise the additional issue of lacking consistency of physical units, since fluxes of charge and heat intrinsically involve time rates and temperature is only included in the heat balance. In this paper, an energy-based approach toward combined electrodynamic–thermomechanical problems is presented within a classical framework, merging Hamilton’s and Jourdain’s variational principles, originally established in analytical mechanics, to obtain an appropriate basis for a multiphysical formulation. Complementing the Lagrange function by additional potentials of heat flux and electric current and appropriately defining generalized virtual powers of external fields including dissipative processes, a consistent formulation is obtained for the four-field problem and compared to a weighted residuals approach.

Coupling reduced-order blood flow and cardiac models through energy-consistent strategies: modeling and discretization

In this work we provide a novel energy-consistent formulation for the classical 1D formulation of blood flow in an arterial segment. The resulting reformulation is shown to be suitable for the coupling with a lumped (0D) model of the heart that incorporates a reduced formulation of the actin-myosin interaction. The coupling being consistent with energy balances, we provide a complete heart-circulation model compatible with thermodynamics hence stable numerically and informative physiologically. These latter two properties are verified by numerical experiments.