Related papers: Frozen natural spinors for Cholesky decomposition …
Recent developments of high-order CCM have been to extend existing formalism and codes to $s \ge \frac 12$ for both the ground and excited states, and independently to "generalised" expectation values for a wide range of one- and two-body…
In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNOCC) method within the automatic differentiation framework of the PySCFAD package. The implementation is comprehensively tuned for…
The pseudofermion functional renormalization group (pf-FRG) has been put forward as a semi-analytical scheme that, for a given microscopic spin model, allows to discriminate whether the low-temperature states exhibit magnetic ordering or a…
The Markov entropy decomposition (MED) is a recently-proposed, cluster-based simulation method for finite temperature quantum systems with arbitrary geometry. In this paper, we detail numerical algorithms for performing the required steps…
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with 4-hole--2-particle (4$h$-2$p$) excitations on top of the CC with singles, doubles, and triples calculation, abbreviated as…
We apply the coupled cluster method (CCM) in order to study the ground-state properties of the (unfrustrated) square-lattice and (frustrated) triangular-lattice spin-half Heisenberg antiferromagnets in the presence of external magnetic…
In Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelian point group symmetries. This issue originates from the…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the…
A general quantum many-body theory in configuration space is developed by extending the traditional coupled cluter method (CCM) to a variational formalism. Two independent sets of distribution functions are introduced to evaluate the…
The article considers the successful implementation of relativistic equation-of-motion coupled cluster method for the electron attachment problem (EA-EOMCC) at the level of single- and double- excitation approximation. The implemented…
Circular dichroism (CD) and other chiroptical responses are a key probe of both chirality and momentum-space geometry in solids, but first-principles calculations are still challenging in periodic systems with strong exciton effects. Here,…
The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
The modified Cholesky decomposition (MCD) is an efficient technique for estimating a covariance matrix. However, it is known that the MCD technique often requires a pre-specified variable ordering in the estimation procedure. In this work,…
Nuclear cluster physics implicitly assumes a distinction between groups of degrees-of-freedom, that is the (frozen) intrinsic and (explicitly treated) relative cluster motion. We formulate a realistic and practical method to describe the…
The coupled-cluster method is applied to the spin-1/2 antiferromagnetic XXZ model on a square lattice by employing an approximation which contains two-body long-range correlations and high-order four-body local correlations. Improvement is…
Recent developments of high-order CCM have been to extend existing formalism and codes to $s \ge \frac 12$ for both the ground and excited states. In this article, we describe how "generalised" expectation values for a wide range of one-…
We study the decomposition of the Coulomb integrals of periodic systems into a tensor contraction of six matrices of which only two are distinct. We find that the Coulomb integrals can be well approximated in this form already with small…
We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and…