Related papers: Cavity-free continuum solvation: implementation an…
This paper tests a dielectric model for variation of hydration free energy with geometry of complex solutes in water. It works out some basic aspects of the theory of boundary integral methods for these problems. One aspect of the…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Recently, computational modeling has shifted towards the use of deep learning, and other data-driven modeling frameworks. Although this shift in modeling holds promise in many applications like design optimization and real-time control by…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
We present a Parseval tight wavelet frame for the representation and analysis of velocity vector fields of incompressible fluids. Our wavelets have closed form expressions in the frequency and spatial domains, are divergence free in the…
The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent interactions in simulations of electronic structure is…
Vertical equilibrium models have proven to be well suited for simulating fluid flow in subsurface porous media such as saline aquifers with caprocks. However, in most cases the dimensionally reduced model lacks the accuracy to capture the…
An efficient integral equation based solver is constructed for the electrostatic problem on domains with cuboidal inclusions. It can be used to compute the polarizability of a dielectric cube in a dielectric background medium at virtually…
We propose a class of spherical wavelet bases for the analysis of geophysical models and forthe tomographic inversion of global seismic data. Its multiresolution character allows for modeling with an effective spatial resolution that varies…
Starting from a phase-field description of the isothermal solidification of a dilute binary alloy, we establish a model where capillary waves of the solidification front interact with the diffusive concentration field of the solute. The…
The solvation model proposed by Fattebert and Gygi [Journal of Computational Chemistry 23, 662 (2002)] and Scherlis et al. [Journal of Chemical Physics 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations…
The problem of a solute described by Quantum Chemistry within a solvent represented as a polarizable continuum model (PCM) is here reformulated in terms of the open quantum systems (OQS) theory. Using its stochastic Schr\"{o}dinger Equation…
We describe here a framework for a certain class of multiscale likelihood factorizations wherein, in analogy to a wavelet decomposition of an L^2 function, a given likelihood function has an alternative representation as a product of…
In this work, we consider a system of multidimensional wave equations coupled by velocities with one localized fractional boundary damping. First, using a general criteria of Arendt- Batty, by assuming that the boundary control region…
It is shown how various ideas that are well established for the solution of Poisson's equation using plane wave and multigrid methods can be combined with wavelet concepts. The combination of wavelet concepts and multigrid techniques turns…
Spiral waves are a ubiquitous feature of the nonequilibrium dynamics of a great variety of excitable systems. In the limit of a large separation in timescale between fast excitation and slow recovery, one can reduce the spiral problem to…
A level-set method is developed for numerically capturing the equilibrium solute-solvent interface that is defined by the recently proposed variational implicit solvent model (Dzubiella, Swanson, and McCammon, Phys. Rev. Lett. {\bf 104},…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
In this paper, we present the derivation of a multicontinuum model for the coupled flow and transport equations by applying multicontinuum homogenization. We perform the multicontinuum expansion for both flow and transport solutions and…