Related papers: A simple permutation group approach to spin-free h…
A rigorous generation of spin-adapted (spin-free) substitution operators for high spin ($S=S_z$) references of arbitrary substitution order and spin quantum number $S$ is presented. The generated operators lead to linearly independent but…
We generalize the coupled-cluster (CC) approach with singles, doubles, and the non-iterative treatment of triples termed $\Lambda$CCSD(T) to Hamiltonians containing three-body interactions. The resulting method and the underlying CC…
The coupled cluster method (CCM) is a powerful and widely applied technique of modern-day quantum many-body theory. It has been used with great success in order to understand the properties of quantum magnets at zero temperature. This is…
Exploiting symmetries in the numerical renormalization group (NRG) method significantly enhances performance by improving accuracy, increasing computational speed, and optimizing memory efficiency. Published codes focus on continuous…
Using evaluation at appropriately chosen points, we propose a Gr\"obner basis free approach for calculating the secondary invariants of a finite permutation group. This approach allows for exploiting the symmetries to confine the…
Single-reference coupled-cluster theory is an accurate and affordable computational method for the nuclear many-body problem. For open-shell nuclei, the reference state typically breaks rotational invariance and angular momentum must be…
We provide a new approach for compiling quantum simulation circuits that appear in Trotter, qDRIFT and multi-product formulas to Clifford and non-Clifford operations that can reduce the number of non-Clifford operations by a factor of up to…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
While either spin or point-group adaptation is straightforward when considered independently, the standard technique for factoring isotropic spin Hamiltonians by the total spin S and the irreducible representation of the point-group is…
$CPT$ groups of higher spin fields are defined in the framework of automorphism groups of Clifford algebras associated with the complex representations of the proper orthochronous Lorentz group. Higher spin fields are understood as the…
We demonstrate for the specific case of $C_{3v}$ how the direct-product decomposition scheme for the treatment of symmetry in coupled-cluster (CC) calculations can be extended to non-Abelian point groups. We show that for the two-electron…
In this paper, we develop a method for unsupervised clustering of two-way (matrix) data by combining two recent innovations from different fields: the Sparse Subspace Clustering (SSC) algorithm [10], which groups points coming from a union…
The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD)…
We present a method of computing elements of spin groups in the case of arbitrary dimension. This method generalizes Hestenes method for the case of dimension 4. We use the method of averaging in Clifford's geometric algebra previously…
Generally, the first step in modeling molecular magnets involves obtaining the low-lying eigenstates of a Heisenberg exchange Hamiltonian which conserves total spin and belongs usually to a non-Abelian point group. In quantum chemistry, it…
The coupled cluster method (CCM) has previously been applied to study the ground- and excited-state properties of many different types of frustrated and unfrustrated quantum spin systems. A common feature in the application of the CCM is to…
Besides tensor contractions, one of the most pronounced computational bottlenecks in the non-orthogonally spin-adapted forms of the quantum chemistry methods CCSDT and CCSDTQ, and their approximate forms---including CCSD(T) and…
The translational invariant formulation of the coupled-cluster method is presented here at the complete SUB(2) level for a system of nucleons treated as bosons. The correlation amplitudes are solution of a non-linear coupled system of…
The extension of least-squares tensor hypercontracted second- and third-order M{\o}ller-Plessett perturbation theory (LS-THC-MP2 and LS-THC-MP3) to open-shell systems is an important development due to the scaling reduction afforded by THC…
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…