Related papers: Subspace-projected multireference covariant densit…

The phenomena of shape evolution and shape coexistence in even-even $^{88-126}$Zr and $^{88-126}$Mo isotopes is studied by employing covariant density functional theory (CDFT) with density-dependent point coupling parameter sets DD-PCX and…

Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…

Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…

The continued miniaturization of semiconductor devices, represented by Moore's law, has reached the atomic scale limit, requiring nanoscale quantum mechanical effects to be included in device simulations without empirical parameters. For…

Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…

Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…

We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…

We establish a rigorous density functional theory (DFT) framework for core-level X-ray absorption spectroscopy (XAS) by formulating a constrained search for core-excited states based on the Gunnarsson-Lundqvist theorem. Within this…

We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…

Cluster Dynamical Mean-Field Theory (CDMFT) with an Exact Diagonalization (ED) impurity solver faces exponential scaling limitations from the Hilbert space dimension. We introduce Subbath CDMFT (SB-CDMFT), an alternative to the conventional…

A hybrid Kohn-Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at mean-field computational cost. This approach…

We describe a density-functional method which aims at computing the ground state electron density and the spectral function at the same time. One basic ingredient of our method is the construction of the spectral function from the first…

We introduce a novel density-based multilevel approach in density functional theory. In this multilevel density functional theory (MLDFT), the system is partitioned in an active and an inactive fragment, and all interactions are retained…

We formulate and analyze in detail the ground state quantum electrodynamical density functional theory (QEDFT) for a generalized Dicke model describing a collection of $N$ tight-binding dimers minimally coupled to a cavity photon mode. This…

The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfiguration self-consistent field wave functions. These methods…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-reference electronic structure methods.…

In order to describe the nonisothermal dynamics of two-phase flows or binary mixtures such as colloidal suspensions consisting of colloidal particles and solvent on a microscopic level, we derive a new extended dynamical density functional…

In this thesis we study the strongly-correlated-electron physics of the longstanding H-Tc-superconductivity problem using a non-perturbative method, the Dynamical Mean Field Theory (DMFT), capable to go beyond standard perturbation-theory…

Kohn-Sham density functional theory (KS-DFT) is a powerful method to obtain key materials' properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To…