相关论文: Diverging exchange force and form of the exact den…

We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…

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…

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

It is found that, in closed-$l$-shell atoms, the exact local exchange potential $v_{\text{x}}(\bf r)$ of the density functional theory (DFT) is very well represented, within the region of every atomic shell, by each of the suitably shifted…

This work presents a theory to unify the two independent theoretical frameworks of Kohn-Sham (KS) density functional theory (DFT) and reduced density matrix functional theory (RDMFT). The generalization of the KS orbitals to hypercomplex…

As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quantity is the first-order reduced density matrix (1-RDM). In…

A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…

We compute the ground-state properties of finite systems of neutrons in an external harmonic trap, interacting via the Minnesota potential, using the "exact-exchange" form of orbital-dependent density functional theory. We compare our…

Odd diffusion breaks time-reversal symmetry in overdamped systems through transverse probability currents while preserving equilibrium steady states. In this work, we develop a dynamical density functional theory (DDFT) for dense…

A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…

We apply Dynamical Mean-Field Theory to strongly interacting fermions in an inhomogeneous environment. With the help of this Real-Space Dynamical Mean-Field Theory (R-DMFT) we investigate antiferromagnetic states of repulsively interacting…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

A system of electrons in a local or nonlocal external potential can be studied with 1-matrix functional theory (1MFT), which is similar to density functional theory (DFT) but takes the one-particle reduced density matrix (1-matrix) instead…

A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…

In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…

A method is presented, which employs the density matrix renormalization group technique in order to construct exact ground state exchange correlation functionals for models of correlated electron systems coupled to external reservoirs. The…

We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…