Related papers: Asymptotic Correction Schemes for Semilocal Exchan…
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to…
An asymptotic technique is presented to characterize the bits/symbol achievable on a representative wireless link in a spatially distributed network with active interferers at correlated positions, N receive diversity branches, and linear…
We provide new asymptotic theory for kernel density estimators, when these are applied to autoregressive processes exhibiting moderate deviations from a unit root. This fills a gap in the existing literature, which has to date considered…
In local effective potential theories of electronic structure, the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects, are all incorporated in the local electron-interaction…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
This work presents a new class of hybrid density functional theory (DFT) approximations, incorporating nonlocal exact exchange in predefined states such as core atomic orbitals (AOs). These projected hybrid density functionals are a…
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…
Applying the novel exact-exchange (EXX) Kohn-Sham method within time-dependent density-functional theory, we obtained the optical absorption spectrum of bulk silicon in good agreement with experiments including excitonic features. Analysis…
Exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional, but also serves as a local ingredient in nonlocal range-separation density…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
We review and expand on our work to impose constraints on the effective Kohn Sham (KS) potential of local and semi-local density functional approximations. In this work, we relax a previously imposed positivity constraint, which increased…
We cure the lack of spin torque in semilocal exchange-correlation (XC) functionals by treating XC effects in the framework of spin-current-density-functional theory (SCDFT), and present the implementation of the first kind of this novel…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
We present a semilocal exchange-correlation energy functional for noncollinear spin density functional theory based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly…
By exploiting freedoms in the definitions of 'correlation', 'exchange' and 'Hartree' physics in ensemble systems we better generalise the notion of 'exact exchange' (EXX) to systems with fractional occupations functions of the frontier…
Modern density functional approximations achieve moderate accuracy at low computational cost for many electronic structure calculations. Some background is given relating the gradient expansion of density functional theory to the WKB…
The derivative discontinuity of the exchange-correlation (xc) energy at integer particle number is a property of the exact, unknown xc functional of density functional theory (DFT) which is absent in many popular local and semilocal…
Conditional probability density functional theory has recently been used to derive the temperature dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) for the exchange-correlation (XC) free energy. We…
Using principles of asymptotic analysis, we derive the exact leading corrections to the Thomas-Fermi kinetic energy approximation for Kohn-Sham electrons for slabs. This asymptotic expansion approximation includes crucial quantum…