Related papers: Reduced Density Matrix Functional Theory for Boson…
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…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
We investigate a density-functional theory (DFT) approach for an unpolarized trapped dilute Fermi gas in the unitary limit . A reformulation of the recent work of T. Papenbrock [Phys. Rev. A, {\bf 72}, 041602(R) (2005)] in the language of…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…
The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
We establish necessary and sufficient conditions for the N-representability of the universal one-electron reduced density matrix functional. Functionals satisfying these conditions are guaranteed to yield variational upper bounds on the…
Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory…
Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…
We apply reduced density-matrix functional theory to the parabolically confined quantum Hall droplet in the spin-frozen strong magnetic field regime. One-body reduced density matrix functional method performs remarkably well in obtaining…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
The recent progress on global optimizations of covariant energy density functionals (CEDFs) and global calculations of binding energies within the covariant density functional theory (CDFT) has been analyzed and reviewed. Recently developed…
The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining nuclear potential energy surfaces (PES's) and fission barriers. In order to describe…
A cornerstone of current-density functional theory (CDFT) in its paramagnetic formulation is proven. After a brief outline of the mathematical structure of CDFT, the lower semi-continuity and expectation valuedness of the CDFT…
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…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…