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Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
A mathematical framework for reduced density matrix functional theory (RDMFT) is proposed. The work is inspired by and generalizes the work by E.H.~Lieb [E.H. Lieb, Int. J. Quant. Chem. 24(1983), pp.243--277] on density-functional theory…
Hubertus J. J. van Dam [Phys. Rev. A 93, 052512, 2016] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wavefunction of fictitious non-interacting…
An extended around mean field (AMF) functional for less localized $p$ electrons is developed to quantify the influence of electronic correlations in $\alpha$-Ga. Both the local density approximation (LDA) and generalized gradient…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluations of density-matrix functionals still scale exponentially…
We argue that the success of DFT can be understood in terms of a semiclassical expansion around a very specific limit. This limit was identified long ago by Lieb and Simon for the total electronic energy of a system. This is a universal…
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
We present results of an ultraviolet photoemission spectroscopy study of artificially synthesized poly(dA)-poly(dT) DNA molecules on $p$-type Si substrates. For comparison, we also present the electronic density of states (DOS) calculated…
Recently we proposed an information entropy based method for electronic structure calculations within the density-matrix functional theory(DMFT) (Phys. Rev. Lett. 128, 013001), dubbed as $i$-DMFT. Comments have been raised regarding the…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
The proof of convergence of the standard ensemble Kalman filter (EnKF) from Legland etal. (2011) is extended to non-Gaussian state space models. A density-based deterministic approximation of the mean-field limit EnKF (DMFEnKF) is proposed,…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
A Gaussian operator representation for the many body density matrix of fermionic systems, developed by Corney and Drummond [Phys. Rev. Lett, v93, 260401 (2004)], is used to derive approximate decoupling schemes for their dynamics. In this…
Fueled by applications in sensor networks, these years have witnessed a surge of interest in distributed estimation and filtering. A new approach is hereby proposed for the Distributed Kalman Filter (DKF) by integrating a local covariance…
The one-body density matrix is derived within the Extended Thomas-Fermi approximation. This has been done starting from the Wigner-Kirkwood distribution function for a non-local single-particle potential. The links between this new approach…
We study the effect of electron-electron interaction on the one-particle density of states (\emph{DOS}) $\rho^{(d)}(\epsilon,T)$ of low-dimensional disordered metals near Fermi energy within the framework of the finite temperature…