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The Multiquadric Radial Basis Function (MQ) Method is a meshless collocation method with global basis functions. It is known to have exponentional convergence for interpolation problems. We descretize nonlinear elliptic PDEs by the MQ…
This paper introduces two decomposition-based methods for two-block mixed-integer linear programs (MILPs), which aim to take advantage of separable structures of the original problem by solving a sequence of lower-dimensional MILPs. The…
The recently introduced mixed time-averaging semiclassical initial value representation molecular dynamics method for spectroscopic calculations [M. Buchholz, F. Grossmann, and M. Ceotto, J. Chem. Phys. 144, 094102 (2016)] is applied to…
Our interest lies in exploring the ability of a coupled nonlocal system of two quasilinear parabolic partial differential equations to produce phase separation patterns. The obtained patterns are referred here as morphologies. Our target…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
Interdiffusion studies become increasingly difficult to perform with the increasing number of elements in a system. It is rather easy to calculate the interdiffusion coefficients for all the compositions in the interdiffusion zone in a…
We propose a mixed-configuration approximation based on single-band impurity solvers to efficiently study nonequilibrium multi-orbital systems at moderate computational cost. In this work, we merge the approach with the so-called auxiliary…
The extended quasiparticle picture is adapted to non-Fermi systems by suggesting a Pad\'e approximation which interpolates between the known small scattering-rate expansion and the deviation from the Fermi energy. The first two…
Two new approaches to solving first-order quasilinear elliptic systems of PDEs in many dimensions are proposed. The first method is based on an analysis of multimode solutions expressible in terms of Riemann invariants, based on links…
Local-nonlocal coupling approaches provide a means to combine the computational efficiency of local models and the accuracy of nonlocal models. To facilitate the coupling of the two models, non-matching grids are often desirable as nonlocal…
Partial pair-correlation functions of colloidal suspensions with continuous polydispersity can be challenging to characterize from optical microscopy or computer simulation data due to inadequate sampling. As a result, it is common to adopt…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
A novel application of the Pade approximation is proposed in which the Pade approximant is used as an interpolation for the small and large coupling behaviors of a physical system, resulting in a prediction of the behavior of the system at…
Biologically functional liquid-liquid phase separation of intrinsically disordered proteins (IDPs) is driven by interactions encoded by their amino acid sequences. Little is currently known about the molecular recognition mechanisms for…
The existence of stationary distributions in a multicomponent Boltzmann equation using a non-additive kinetic energy composition rule for binary collisions is discussed. It is found that detailed balance is not achieved when -- in contrast…
The many-body dispersion (MBD) framework is a successful approach for modeling the long-range electronic correlation energy and optical response of systems with thousands of atoms. Inspired by field theory, here we develop a…
We propose to discriminate chiral molecules by combining one- and two-photon processes in a closed-loop configuration. The one-photon-coupling intrinsic {\pi}-phase difference between two enantiomers leads to their different superposition…
Ultracold polar molecules in multilayered systems have been experimentally realized very recently. While experiments study these systems almost exclusively through their chemical reactivity, the outlook for creating and manipulating exotic…
Spectral properties of chromophores are used to probe complex biological processes in vitro and in vivo, yet how the environment tunes their optical properties is far from being fully understood. Here we present a method to calculate such…
We present two approaches for enhancing the accuracy of second order finite difference approximations of two-dimensional semilinear parabolic systems. These are the fourth order compact difference scheme and the fourth order scheme based on…