Related papers: Projection based embedding theory for solving Kohn…
We derive a generalized Beth-Uhlenbeck formula for the entropy of a dense fermion system with strong two-particle correlations, including scattering states and bound states. We work within the $\Phi-$derivable approach to the thermodynamic…
We generalize the recently developped "internal" Density Functional Theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (as…
In this work we get insight into the impact of reduced density matrix functionals on the quality of removal/addition energies obtained using the Extended Koopmans' Theorem (EKT). Within reduced density matrix functional theory (RDMFT) the…
Long-range interactions play a central role in electron transport. At the same time, they present a challenge for direct computer simulations, since sufficiently large portions of the bath have to be included in the computation to…
We derive an exact equation of motion for the reduced density matrices of individual subsystems of quantum many-body systems of any lattice dimension and arbitrary system size. Our projection operator based theory yields a highly efficient…
We introduce the first learning-based dense matching algorithm, termed Equirectangular Projection-Oriented Dense Kernelized Feature Matching (EDM), specifically designed for omnidirectional images. Equirectangular projection (ERP) images,…
Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine learning, utilizing deep neural networks to improve quantum…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham…
Positron Emission Tomography (PET) image reconstruction is inherently challenged by Poisson noise and physical degradation factors, which are further exacerbated in limited-angle acquisitions. While deep learning methods demonstrate…
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility…
To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure calculations. In this paper, we propose and analyze a class of iteration schemes for the discretized…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
As density functional theory conventionally assumes that the density of a chosen model system (e.g., the Kohn-Sham system) is the same as the exact one, one might expect that approximations to the exact density introduce supplementary…
Electrical Impedance Tomography (EIT) is a promising noninvasive imaging technique that reconstructs the spatial conductivity distribution from boundary voltage measurements. However, it poses a highly nonlinear and ill-posed inverse…
The atomization energies of molecules from first-principles density functional approximations improve from the local spin-density approximation (LSDA) to the Perdew-Burke-Ernzerhof (PBE)) generalized gradient approximation (GGA) to the…
The port-Hamiltonian formulation is a powerful method for modeling and interconnecting systems of different natures. In this paper, the port-Hamiltonian formulation in tensorial form of a thick plate described by the Mindlin-Reissner model…
Multiscale plasmonic systems e.g. extended metallic nanostructures with sub-nanometer inter-distances) play a key role in the development of next-generation nano-photonic devices. An accurate modeling of the optical interactions in these…
The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the…