Related papers: Constraint-based, Single-point Approximate Kinetic…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…

Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…

The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…

The positive definite Kohn-Sham kinetic energy(KS-KE) density plays crucial role in designing semilocal meta generalized gradient approximations(meta-GGAs) for low dimensional quantum systems. It has been rigorously shown that near nucleus…

A new method is proposed for constructing energy density functionals, which include a nonlocal dependence on the density gradients. This method is used to construct functionals for kinetic energy, which is a nonlocal generalization of the…

We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…

We test Laplacian-level meta-generalized gradient approximation (meta-GGA) non-interacting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We consider several well known Laplacian-level meta-GGAs from…

In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…

We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path…

Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…

We study the dependence of kinetic energy densities (KED) on density-dependent variables that have been suggested in previous works on kinetic energy functionals (KEF) for orbital-free DFT (OF-DFT). We focus on the role of data distribution…

Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation for system size $N$. We here develop a scheme of the OFDFT calculations based on the…

Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…

Developing a reliable kinetic energy density functional within orbital-free density functional theory remains a long-standing challenge, particularly for atomic and molecular systems. A major difficulty lies in the absence of a systematic…

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…

Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…

A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…

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…

Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard time-dependent DFT. We formalize this method by mapping the…

Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…