Related papers: Semi-local Exchange Energy Functional For Two-Dime…
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…
A quasi-two-dimensional (Q2D) electron liquid (EL) is formed at the interface of a semiconductor heterojunction. For an accurate characterization of the Q2D EL, many-body effects need to be taken into account beyond the random phase…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine learning, utilizing deep neural networks to improve quantum…
Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
The non-relativistic interacting electron gas in an external field of positively charged massive cores is dealt with in the scheme of second quantization. Ladder operators that change between stationary states of contiguous energy…
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms…
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…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
The exact ground-state exchange-correlation functional of Kohn-Sham density functional theory yields the exact transmission through an Anderson junction at zero bias and temperature. The exact impurity charge susceptibility is used to…
First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however,…
For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…
We derive and employ a local potential to represent the Fock exchange operator in electronic single-particle equations. This local Fock-exchange (LFX) potential is very similar to the exact exchange (EXX) potential in density functional…
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…