Related papers: Empirical Functionals for Reduced Density Matrix F…
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 propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
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…
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 hybrid Kohn-Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at mean-field computational cost. This approach…
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…
For translationally invariant one-band lattice models, we exploit the ab initio knowledge of the natural orbitals to simplify reduced density matrix functional theory (RDMFT). Striking underlying features are discovered: First, within each…
In [Phys. Rev. Lett. 127, 023001 (2021)] a reduced density matrix functional theory (RDMFT) has been proposed for calculating energies of selected eigenstates of interacting many-fermion systems. Here, we develop a solid foundation for this…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
Reduced density-matrix functional theory (RDMFT) has become an appealing alternative to density-functional theory to describe electronic properties of highly-correlated systems. Here we derive exact conditions for the suitability of RDMFT…
Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional…
Recently, we introduced (e-print arXiv:1407.7128) {\em local reduced density matrix functional theory} (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local…
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two…
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…
Reduced density matrix functional theory (RDMFT) calculations are usually implemented in a decoupled manner, where the orbital and occupation optimizations are repeated alternately. Typically, orbital updates are performed using the unitary…
Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…
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 showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…