Related papers: Exact kinetic energy functional for general many-e…

A kinetic energy functional Ee was developed within the framework of the density-functional theory (DFT) based on the energy electron density for the purpose of realizing the orbital-free DFT. The functional includes the nonlocal term…

It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…

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…

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…

We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham (keKS) scheme on a lattice and show that by including more observables explicitly in a density-functional approach already simple…

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…

The general expectation that, in principle, time-dependent density functional theory (TDDFT) be an exact formulation of the time-evolution of an interacting N-electron system is critically reexamined. It is demonstrated that the previous…

An accurate non-gradient-expansion based correction to Thomas--Fermi is developed using solvable model. The used model is a system of $N$ non-interacting electrons moving independently in the Coulomb field of the nuclear charge. The…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

In orbital-free density functional theory the kinetic potential (KP), the functional derivative of the kinetic energy density functional, appears in the Euler equation for the electron density and may be more amenable to simple…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

Machine learning is employed to build an energy density functional for self-bound nuclear systems for the first time. By learning the kinetic energy as a functional of the nucleon density alone, a robust and accurate orbital-free density…

A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…

An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…

I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…

Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…

The average-density approximation is used to construct a nonlocal kinetic energy functional for an inhomogeneous two-dimensional Fermi gas. This functional is then used to formulate a Thomas-Fermi von Weizs\"acker-like theory for the…

Machine learning (ML) of kinetic energy functionals (KEF) for orbital-free density functional theory (OF-DFT) holds the promise of addressing an important bottleneck in large-scale ab initio materials modeling where sufficiently accurate…