相关论文: On the Kinetic Energy Density Functional: The Limi…

We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variables. The formal fourth-order expansion is convergent for…

Kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We point out a central defect…

An axiomatic approach is herein used to determine the physically acceptable forms for general $D$-dimensional kinetic energy density functionals (KEDF). The resulted expansion captures most of the known forms of one-point KEDFs. By…

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…

In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…

Kinetic energy functionals of the electronic density are used to model large systems in the context of density functional theory, without the need to obtain electronic wavefunctions. We discuss the problems associated with the application…

This letter aims to derive the exact relativistic orbital-free kinetic energy density functional for one-particle nuclear systems in one-dimensional case. The kinetic energy is expressed as a functional of both vector and scalar densities.…

We visualize the Kohn-Sham kinetic energy density (KED), and the ingredients -- the electron density, its gradient and Laplacian -- used to construct orbital-free models of it, for the AE6 test set of molecules. These are compared to…

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…

The scaling of neutral atoms to large $Z$, combining periodicity with a gradual trend to homogeneity, is a fundamental probe of density functional theory, one that has driven recent advances in understanding both the kinetic and…

Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to compute the kinetic energy as a functional of the electron…

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…

Machine learning of kinetic energy functionals (KEF), in particular kinetic energy density (KED) functionals, has recently attracted attention as a promising way to construct KEFs for orbital-free density functional theory (OF-DFT). Neural…

The development of kinetic energy functional (KEF) is known as one of the most difficult subjects in the electronic density functional theory (DFT). In particular, the sound description of chemical bonds using a KEF is a matter of great…

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…

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…

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…

The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…

Orbital-Free Density Functional Theory (OFDFT) has re-emerged as a viable alternative to Kohn-Sham DFT, driven by recent advances in kinetic energy density functionals (KEDFs). Nonlocal (NL) KEDFs have significantly extended OFDFT's…

We derive a closed form expression for the quantum corrections to the kinetic energy density (KED) in the Thomas-Fermi (TF) limit of a linear potential model system in three dimensions (the Airy gas). The universality of the expression is…