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In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…
Multireference density functional theory (MR-DFT) has been a pivotal method for studying nuclear low-lying states and neutrinoless double-beta ($0\nu\beta\beta$) decay. However, quantifying their theoretical uncertainties has been a…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
We study the concept of entanglement distance between two quantum states which quantifies the amount of information shared between their reduced density matrices (RDMs). Using analytical arguments combined with…
Time-dependent density-functional theory (TDDFT) is an extension of ground-state density-functional theory which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear…
The holographic renormalization group (RG) flows in certain self-dual two dimensional QFT's models are studied. They are constructed as holographic duals to specific New Massive 3d Gravity (NMG) models coupled to scalar matter with…
The nonequilibrium dynamics of strongly-correlated fermions in lattice systems have attracted considerable interest in the condensed matter and ultracold atomic-gas communities. While experiments have made remarkable progress in recent…
We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…
Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
Dynamical density functional theory (DDFT) has been successfully derived and applied to describe on the one hand passive colloidal suspensions, including hydrodynamic interactions between individual particles. On the other hand, active…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
The key features of density-functional theory (DFT) within a minimalistic implementation of quantum electrodynamics are demonstrated, thus allowing to study elementary properties of quantum-electrodynamical density-functional theory…
Nuclear energy density functionals (EDFs) have a long history of success in reproducing properties of nuclei across the table of the nuclides. They capture quantitatively the emergent features of bound nuclei, such as nuclear saturation and…
Variational excited-state density functional theory (DFT) enables the calculation of excited states at a cost comparable to ground-state calculations, but single-configuration approaches often suffer from spin contamination. We implement…
Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a quartet state. This coupling facilitates…
A microscopic description of nuclear fission represents one of the most challenging problems in nuclear theory. While phenomenological coordinates, such as multipole moments, have often been employed to describe fission, it is not obvious…