Related papers: Moreau--Yosida regularization in DFT
We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide…
In this paper we propose a new class of iterative regularization methods for solving ill-posed linear operator equations. The prototype of these iterative regularization methods is in the form of second order evolution equation with a…
Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…
Processing of Diffusion MRI data obtained from High Angular Resolution measurements consists of a series of steps, starting with the estimation of an orientation distribution function (ODF), which is then used as input for e.g. tractography…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…
Kohn-Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn-Sham density functional theory (DFT) that works for strongly correlated systems. Here we test KSR for weak…
In this work, we consider nonconvex composite problems that involve inf-convolution with a Legendre function, which gives rise to an anisotropic generalization of the proximal mapping and Moreau-envelope. In a convex setting such problems…
Optimization problems with uncertainty in the constraints occur in many applications. Particularly, probability functions present a natural form to deal with this situation. Nevertheless, in some cases, the resulting probability functions…
Inspired by regularization techniques in statistics and machine learning, we study complementary composite minimization in the stochastic setting. This problem corresponds to the minimization of the sum of a (weakly) smooth function endowed…
The Kohn-Sham approach to time-dependent density-functional theory (TDDFT) can be formulated, in principle exactly, by invoking the force-balance equation for the density, which leads to an explicit expression for the exchange-correlation…
We study inexact fixed-point proximity algorithms for solving a class of sparse regularization problems involving the $\ell_0$ norm. Specifically, the $\ell_0$ model has an objective function that is the sum of a convex fidelity term and a…
In a Hilbertian framework, for the minimization of a general convex differentiable function $f$, we introduce new inertial dynamics and algorithms that generate trajectories and iterates that converge fastly towards the minimizer of $f$…
Matrix-valued optimization tasks, including those involving symmetric positive definite (SPD) matrices, arise in a wide range of applications in machine learning, data science and statistics. Classically, such problems are solved via…
In this paper, we propose a Tikhonov-like regularization for dynamical systems associated with non-expansive operators defined in closed and convex sets of a Hilbert space. We prove the well-posedness and the strong convergence of the…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
This paper presents a unified framework for smooth convex regularization of discrete optimal transport problems. In this context, the regularized optimal transport turns out to be equivalent to a matrix nearness problem with respect to…
We present a new computed tomography (CT) method for inverting the Radon transform in 2D. The idea relies on the geometry of the flat torus, hence we call the new method Torus CT. We prove new inversion formulas for integrable functions,…
The scale of modern datasets necessitates the development of efficient distributed optimization methods for machine learning. We present a general-purpose framework for distributed computing environments, CoCoA, that has an efficient…
A local expansion is proposed for two-point distributions involving an ultraviolet regularization in a four-dimensional globally hyperbolic space-time. The regularization is described by an infinite number of functions which can be computed…