Related papers: First multi-reference correlation treatment of bul…
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
A many-body wavefuction is postulated, which is sufficiently general to describe superconducting pair-correlations, and/or spin-correlations, which can occur either as long-range order or as finite-range correlations. The proposed…
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
We calculate the pair correlation function and the order parameter correlation function, which probe, respectively, the intra-pair and inter-pair correlations of a Fermi gas with attractive inter-particle interaction, in terms of a…
We theoretically study the role of electron-electron interactions in one-dimensional magnetized helical states coupled to an s-wave superconductor. We consider a partially mixed helical (superhelical) regime, where the magnetic field…
We present an implementation and benchmark of new approximations in multireference algebraic diagrammatic construction theory for simulations of neutral electronic excitations and UV/Vis spectra of strongly correlated molecular systems…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
Pairing symmetries of iron-based superconductors are investigated systematically in a five-orbital model within the different regions of interaction parameters by functional renormalization group(FRG). Even for a fixed Fermi surface with…
Based on an equations--of--motion approach for time--dependent pair correlations in strongly interacting Fermi liquids, we have developed a theory for describing the excitation spectrum of these systems. Compared to the known ``correlated''…
The many-body expansion (MBE) is an efficient tool which has a long history of use for calculating interaction energies, binding energies, lattice energies, and so on. In the past, applications of MBE to correlation energy have been…
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
SmB6 is a mixed-valence compound with flat f-electron bands that have a propensity to magnetism. Here, using a realistic Gamma8 quartet model, we investigate the dynamical spin susceptibility and describe the in-gap collective mode observed…
Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both…
We report the first application of a recently proposed regularization procedure for multi-reference energy density functionals, which removes spurious divergent or non-continuous contributions to the binding energy, to a general…
We derive many-body single- and multi-reference wave functions for quantum Monte Carlo of periodic systems with an anti-symmetric portion that explicitly integrates over the Brillouin zone of one-particle Bloch states. The wave functions…
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…
We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to…