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We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
In this paper, we will provide the the finite element method for the electro-osmotic flow in micro-channels, in which a convection-diffusion type equation is given for the charge density $\rho^e$. A time-discrete method based on the…
Adjoint-based shape optimization most often relies on Eulerian flow field formulations. However, since Lagrangian particle methods are the natural choice for solving sedimentation problems in oceanography, extensions to the Lagrangian…
We introduce an algorithmic framework based on tensor networks for computing fluid flows around immersed objects in curvilinear coordinates. We show that the tensor network simulations can be carried out solely using highly compressed…
In this article we present an analytical method for deriving the relationship between the pressure drop and flow rate in laminar flow regimes, and apply it to the flow of power-law fluids through axially-symmetric corrugated tubes. The…
We present a novel and comparative analysis of finite element discretizations for a nonlinear Rosenau-Burgers model including a biharmonic term. We analyze both continuous and mixed finite element approaches, providing stability, existence,…
A rigorous approach for solving canonical circular open-ended dielectric-lined waveguide diffraction problems is presented. This is continuation of our recent paper [1] where a simpler case of uniform dielectric filling has been considered.…
In this paper, we propose a randomized accelerated method for the minimization of a strongly convex function under linear constraints. The method is of Kaczmarz-type, i.e. it only uses a single linear equation in each iteration. To obtain…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles…
We present a novel method for mixed-integer optimization problems with multivariate and Lipschitz continuous nonlinearities. In particular, we do not assume that the nonlinear constraints are explicitly given but that we can only evaluate…
This paper presents a particle-based optimization method designed for addressing minimization problems with equality constraints, particularly in cases where the loss function exhibits non-differentiability or non-convexity. The proposed…
Recent advancements in quantum computing and quantum-inspired algorithms have sparked renewed interest in binary optimization. These hardware and software innovations promise to revolutionize solution times for complex problems. In this…
Recent advances in the treatment of scattering of charged composite particles are reviewed. In a first part I report on developments of the theory. Specifically I describe the recent completion of the derivation of the co-ordinate space…
In this article we use analytical and numerical modeling to describe parallel viscous two-phase flows in microchannels. The focus is on idealized two-dimensional geometries, with a view to validating the various methodologies for future…
Solving the electronic Schrodinger equation for strongly correlated ground states is a long-standing challenge. We present quantum algorithms for the variational optimization of wavefunctions correlated by products of unitary operators,…
Mathematical models for flow and reactive transport in porous media often involve non-linear, degenerate parabolic equations. Their solutions have low regularity, and therefore lower order schemes are used for the numerical approximation.…
We present efficient deep learning techniques for approximating flow and transport equations for both single phase and two-phase flow problems. The proposed methods take advantages of the sparsity structures in the underlying discrete…
We introduce one-center method in spherical coordinates to carry out Hartree-Fock calculations. Both the radial wave function and the angular wave function are expanded by B-splines, and the radial knots and angular knots are adjusted to…
Exact solutions for laminar stratified flows of Newtonian/non-Newtonian shear-thinning fluids in horizontal and inclined channels are presented. An iterative algorithm is proposed to compute the laminar solution for the general case of a…
This work aims at finding optimal navigation policies for thin, deformable microswimmers that progress in a viscous fluid by propagating a sinusoidal undulation along their slender body. These active filaments are embedded in a prescribed,…