Related papers: Moreau--Yosida regularization in DFT
We analyze sparse frame based regularization of inverse problems by means of a diagonal frame decomposition (DFD) for the forward operator, which generalizes the SVD. The DFD allows to define a non-iterative (direct) operator-adapted frame…
This paper deals with an implicit Newton-like inertial dynamical system governed by a maximally comonotone inclusion problem in a Hilbert space. Under suitable conditions, we establish not only pointwise estimates and integral estimates for…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
In this paper, we develop a regularized higher-order Taylor based method for solving composite (e.g., nonlinear least-squares) problems. At each iteration, we replace each smooth component of the objective function by a higher-order Taylor…
We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
The solution of inverse problems is crucial in various fields such as medicine, biology, and engineering, where one seeks to find a solution from noisy observations. These problems often exhibit non-uniqueness and ill-posedness, resulting…
We consider an optimal shape design problem for the plate equation, where the variable thickness of the plate is the design function. This problem can be formulated as a control in the coefficient PDE-constrained optimal control problem…
In this paper, we consider linear ill-posed problems in Hilbert spaces and their regularization via frame decompositions, which are generalizations of the singular-value decomposition. In particular, we prove convergence for a general class…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
We present an adaptive regularization scheme for optimizing composite energy functionals arising in image analysis problems. The scheme automatically trades off data fidelity and regularization depending on the current data fit during the…
Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…
Diffuse Optical Tomography (DOT) is an emerging technology in medical imaging which employs light in the NIR spectrum to estimate the distribution of optical coefficients in biological tissues for diagnostic and monitoring purposes. DOT…
The paper is concerned with an optimal control problem governed by the rate-independent system of quasi-static perfect elasto-plasticity. The objective is optimize the displacement field in the domain occupied by the body by means of…
This paper introduces a novel method for the efficient second-order accurate computation of normal fields from volume fractions on unstructured polyhedral meshes. Locally, i.e. in each mesh cell, an averaged normal is reconstructed by…
In recent years, there has been a growing interest in mathematical models leading to the minimization, in a symmetric matrix space, of a Bregman divergence coupled with a regularization term. We address problems of this type within a…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. In this Part~II of a…
We study the composite convex optimization problems with a Quasi-Self-Concordant smooth component. This problem class naturally interpolates between classic Self-Concordant functions and functions with Lipschitz continuous Hessian.…
Variational representations of $f$-divergences are central to many machine learning algorithms, with Lipschitz constrained variants recently gaining attention. Inspired by this, we define the Moreau-Yosida approximation of $f$-divergences…
We present an accurate and efficient formulation of the stress tensor for real-space Kohn-Sham Density Functional Theory (DFT) calculations. Specifically, while employing a local formulation of the electrostatics, we derive a linear-scaling…