Related papers: Active Space Pair 2-Electron Reduced Density Matri…
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous…
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…
Recent advances in quantum crystallography have shown that, beyond conventional charge density refinement, a one-electron reduced density matrix (1-RDM) satisfying N-representability conditions can be reconstructed using jointly…
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…
Dynamics of strongly interacting Fermi gases, consisting of a 50-50 mixture of two different fermionic species, is investigated. For the equation of state we consider a Pad\'{e} [2/2] approximations, which gives the weak-coupling…
Using the dynamical mean-field theory (DMFT) as a `booster-rocket', the functional renormalization group (fRG) can be upgraded from a weak-coupling method to a powerful computation tool for strongly interacting fermion systems. The strong…
Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral (ERI)…
The O(3) symmetric Anderson model is an example of a system which has a stable low energy marginal Fermi liquid fixed point for a certain choice of parameters. It is also exactly equivalent, in the large U limit, to a localized model which…
Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimization of the orbitals, an approach…
Mutual coupling is a dominant systematic effect in dense reflector arrays, imprinting direction-dependent and frequency-dependent structure on embedded element patterns (EEPs) and currently limiting sensitivity in precision radio…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
We recently presented a constructive solution to the N-representability problem of the two-electron reduced density matrix (2-RDM)---a systematic approach to constructing complete conditions to ensure that the 2-RDM represents a realistic…
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…
The current study illustrates the successful synthesis of Ce$_{1.0}$Mn$_{0.9}$Co$_{0.1}$ nanoparticles, characterized through XRD, EPR, magnetization curves, and TEM/HRTEM/EDX analyses. These nanoparticles were then loaded into the carbon…
Motivated by recent experimental reports, we carry out a Fermi liquid many-body calculation of the interaction induced renormalization of the spin susceptibility and effective mass in realistic two dimensional (2D) electron systems as a…
Within the infinite series of ring (or bubble) diagram approximation for the electronic self-energy as appropriate for the long-range Coulomb interaction, we calculate the density-dependent T=0 Fermi liquid quasiparticle effective mass…
Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffices to determine the energy and other key properties. Recent…
The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split…
The one-particle reduced density matrix functional theory in its natural orbital functional (NOF) version is used to study strongly correlated electrons. We show the ability of the Piris NOF 7 (PNOF7) to describe non-dynamic correlation…
The efficient and reliable treatment of both spin-orbit coupling (SOC) and electron correlation is essential for understanding f-element chemistry. We analyze two approaches to the problem, the one-step approach where both effects are…