相关论文: Semilocal exchange hole with an application to ran…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic dynamics at metal surfaces. Interfacial energy transfer due to electron-hole pair excitations coupled to motion of molecular adsorbates is often…
The mathematical modeling and numerical simulation of semiconductor-electrolyte systems play important roles in the design of high-performance semiconductor-liquid junction solar cells. In this work, we propose a macroscopic mathematical…
We test local and semi-local density functionals for the electronic exchange for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange…
A new parameter-free approximation for the exchange-correlation kernel $f_{\rm xc}$ of time-dependent density functional theory is proposed. This kernel is expressed as an algorithm in which the exact Dyson equation for the response as well…
The key feature of nonlocal kinetic energy functionals is their ability to reduce to the Thomas-Fermi functional in the regions of high density and to the von Weizs\"acker functional in the region of low density/high density gradient. This…
We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…
A new functional form for the exchange enhancement in the generalized gradient approximation within density functional theory is given. The functional form satisfies the constraints used to construct the Perdew-Burke-Ernzerhof (PBE)…
Effects of explicit temperature dependence in the exchange-correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the KSDT finite-temperature local…
The modified superexchange model is used to derive the expression for nonresonant tunneling conductance mediated by localized and delocalized molecular orbitals associated with the terminal and the interior molecular units respectively. The…
Theory suggests that in high-energy elastic hadron+hadron scattering, $t$-channel exchange of a family of colourless crossing-odd states -- the odderon -- may generate differences between $p\bar p$ and $pp$ cross-sections in the…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and…
This paper presents a comprehensive analysis of the double-differential $p_T$ distributions of charged particles in twelve distinct pseudorapidity regions of equal width in $pp$ collisions at center-of-mass energies of 0.9, 2.36, and 7 TeV.…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range…
Time dependent quantum systems are the subject of intense inquiry, in mathematics, science, and engineering, particularly at the atomic and molecular levels. In 1984, Runge and Gross introduced time dependent density functional theory…
We find the analytical solution to the time-dependent density-functional theory (TDDFT) problem for the quasi-low-dimensional (2D and 1D) electron gas (QLDEG) with only one band filled in the direction perpendicular to the system extent.…
We present a new pseudospectral approach for incorporating many-body, nonlocal exact exchange interactions to understand the formation of electron gases in core-shell nanowires. Our approach is efficiently implemented in the open-source…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…