相关论文: Conventional Quantum Chemical Correlation Energy v…

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…

We present a study that addresses both the stationary properties of the energy current and quantum correlations in a three-mode chain subjected to Ohmic and super-Ohmic dissipa- tions. An extensive numerical analysis shows that the mean…

Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham…

Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we review and benchmark methods capable of…

This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…

Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…

The ${\cal O}(\alpha_s^2)$ coefficient of the energy-energy correlation function (EEC) has been calculated by four groups with differing results. This discrepancy has lead to some confusion over how to measure the strong coupling constant…

The discontinuous character of the exact exchange-correlation $(xc)$ energy functional of Density Functional Theory is shown to arise naturally in the subband spectra of semiconductor quantum wells. Using an \emph{ab-initio} $xc$…

Quantum mechanics does not provide any ready recipe for defining energy density in space, since the energy and coordinate do not commute. To find a well-motivated energy density, we start from a possibly fundamental, relativistic…

The ab initio simulation of charged interfaces in the framework of density functional theory (DFT) is heavily employed for the study of electrochemical energy conversion processes. The capacitance is the primary descriptor for the response…

This work continues a program to systematically generalize the Skyrme Hartree-Fock method for medium and heavy nuclei by applying effective field theory (EFT) methods to Kohn-Sham density functional theory (DFT). When conventional Kohn-Sham…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…

The Interacting Quantum Atoms (IQA) electronic energy partition is an important method in the field of quantum chemical topology which has given important insights of different systems and processes in physical chemistry. There have been…

Using an approach based on many body perturbation theory, the correlation energy $\cEco$ is expressed as an explicit functional of $\rho_1$, $v$, and $v_s$, where $\rho_1$ is the one-particle density matrix from the noninteracting, or…

The present study aims at further development of covariant energy density functionals (CEDFs) towards more accurate description of binding energies across the nuclear chart. For the first time, infinite basis corrections to binding energies…

A quantum system can be described and characterized by at least two different concepts, namely, its physical and informational properties. Here, we explicitly connect these two concepts, by equating the time-energy cost which is the product…

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…

In the presence of the gravitational field, the energy density of matter no longer coincides with its mass density. A discrepancy exists, of course, also between the associated power spectra. Within the $\Lambda$CDM model, we derive a…

We prove the general chemical potential theorem: the noninteracting one-electron orbital energies in DFT ground states and $\Delta$SCF excited states are corresponding chemical potentials of electron addition or removal, from an…