Related papers: Mapping the Generator Coordinate Method to the Cou…
A simple ``brute-force'' parallelisation procedure for the computational implementation of high-order coupled cluster method (CCM) calculations is presented here. This approach is investigated and illustrated by an application of high-order…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We present a new implementation of the hybrid antisymmetrized Coupled Channels (haCC) method in the framework of the tRecX [A. Scrinzi, Comp. Phys. Comm., 270:108146, 2022.]. The method represents atomic and molecular multi-electron…
We present an overview of beyond mean field theories (BMFT) based on the generator coordinate method (GCM) and the recovery of symmetries used in nuclear physics with effective forces. After a reminder of the Hartree-Fock-Bogoliubov (HFB)…
We present a coupled cluster method (CCM) with optimized excitation operators. The efficiency comes from a parameterized form of excitation operators. The parameters are found by variational optimization procedure. The resultant number of…
Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems,…
Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for use on quantum computers. However, the number of excitors…
In electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other hand, misses weak…
We apply a formalism recently developed to carry out Generator Coordinate Method calculations using a set of Hartree- Fock- Bogoliubov wave functions, where each of the members of the set can be expanded in an arbitrary basis. In this paper…
Gaussian Quantum Monte Carlo (GQMC) is a stochastic phase space method for fermions with positive weights. In the example of the Hubbard model close to half filling it fails to reproduce all the symmetries of the ground state leading to…
A new approach to the design of graded Photonic Crystals (GPCs) devices is proposed by exploiting the inverse scattering framework as a synthesis tool. The introduced general methodology can be applied to arbitrary far-field specifications,…
Generalized linear mixed models (GLMMs) are a widely used tool in statistical analysis. The main bottleneck of many computational approaches lies in the inversion of the high dimensional precision matrices associated with the random…
While coupled cluster theory accurately models weakly correlated quantum systems, it often fails in the presence of strong correlations where the standard mean-field picture is qualitatively incorrect. In many cases, these failures can be…
To address the frequency stability challenges posed by the rising penetration of power electronics in power systems, HVDC-connected offshore wind power plants (OWPPs) are increasingly expected to provide inertial response and frequency…
Non-unitary theories are commonly seen in the classical simulations of quantum systems. Among these theories, the method of moments of coupled-cluster equations (MMCCs) and the ensuing classes of the renormalized coupled-cluster (CC)…
Background: The Hartree-Fock mean-field approximation is standard in combination with energy density functionals (EDF) that account for some dynamical correlations. Breaking and restoring the symmetries of the system allow for the inclusion…
Methods which aim at universal applicability must be able to describe both weak and strong electronic correlation with equal facility. Such methods are in short supply. The combination of symmetry projection for strong correlation and…
We formulate a parity-mixed coupled-cluster (PM-CC) approach for high-precision calculations of parity non-conserving amplitudes in mono-valent atoms. Compared to the conventional formalism which uses parity-proper (PP) one-electron…
The Particle Number Projected Generator Coordinate Method is formulated for the pairing Hamiltonian in a detailed way in the projection after variation and the variation after projection methods. The dependence of the wave functions on the…
We present the first calculations of a symmetry conserving configuration mixing method (SCCM) using time-reversal symmetry breaking Hartree-Fock-Bogoliubov (HFB) states with the Gogny D1S interaction. The method includes particle number and…