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A generic class of scalar active matter, characterized at the mean field level by the diffusivity vanishing above some threshold density, was recently introduced [Golestanian R 2019 Phys. Rev. E 100 010601(R)]. In the presence of harmonic…
This paper introduces a novel family of generalized exponentiated gradient (EG) updates derived from an Alpha-Beta divergence regularization function. Collectively referred to as EGAB, the proposed updates belong to the category of…
Meta-generalized gradient approximations (meta-GGAs) on the third rung of the functional hierarchy are gaining increasing relevance for the electronic structure. Meta-GGAs are constructed from numerous ingredients including the orbital…
Gradient expansions in quantum transport equations of a Kadanoff-Baym form have been reexamined. We have realized that in a consistent approach the expansion should be performed also inside of the self-energy in the scattering integrals of…
Block classical Gram-Schmidt (BCGS) is commonly used for orthogonalizing a set of vectors $X$ in distributed computing environments due to its favorable communication properties relative to other orthogonalization approaches, such as…
In computational biochemistry and biophysics, understanding the role of electrostatic interactions is crucial for elucidating the structure, dynamics, and function of biomolecules. The Poisson-Boltzmann (PB) equation is a foundational tool…
We analyze nonlinear degenerate coupled PDE-PDE and PDE-ODE systems that arise, for example, in the modelling of biofilm growth. One of the equations, describing the evolution of a biomass density, exhibits degenerate and singular…
We give a geometrically exact treatment of percolation through voids around assemblies of randomly placed impermeable barrier particles, introducing a computationally inexpensive approach to finding critical barrier density thresholds…
We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists…
This paper introduces a novel kernel density estimator (KDE) based on the generalised exponential (GE) distribution, designed specifically for positive continuous data. The proposed GE KDE offers a mathematically tractable form that avoids…
On the basis of first-principles G0W0 calculations we study systematically how the electronic levels of a benzene molecule are renormalized by substrate polarization when physisorbed on different metallic and semiconducting surfaces. The…
We consider a one-dimensional kinetic model of granular media in the case where the interaction potential is quadratic. Taking advan- tage of a simple first integral, we can use a reformulation (equivalent to the initial kinetic model for…
A new operator formalism for the reduction of degrees of freedom in the evolution of discrete partial differential equations (PDE) via real space Renormalization Group is introduced, in which cell-overlapping is the key concept.…
Most of the work done in the field of Bose-Einstein condensates with balanced gain and loss has been performed in the mean-field approximation using the PT-symmetric Gross-Pitaevskii equation. In this work we study the many-particle…
The particle-hole version of the density-matrix renormalization-group method (PH-DMRG) is utilized to calculate the ground-state energy of an interacting two-dimensional quantum dot. We show that a modification of the method, termed…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes…
Inspired by a PDE-ODE system of aggregation developed in the biomathematical literature, an interacting particle system representing aggregation at the level of individuals is investigated. It is proved that the empirical density of the…
We prove global well-posedness for some molecular beam epitaxy models. This requires proving some bounds on the gradient of solutions. We also obtain some global bounds on the roughness of solutions.
We study the numerical approximation of a coupled hyperbolic-parabolic system by a family of discontinuous Galerkin space-time finite element methods. The model is rewritten as a first-order evolutionary problem that is treated by the…