Related papers: Full Coupled-Cluster Reduction for Accurate Descri…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a closed-shell state. For the total…
Fast convergent, accurate, computationally efficient, parallelizable, and robust matrix inversion and parameter estimation algorithms are required in many time-critical and accuracy-critical applications such as system identification,…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
A self-consistent projection operator method for single-particle excitations is developed. It describes the nonlocal correlations on the basis of a projection technique to the retarded Green function and the off-diagonal effective medium.…
A wide class of coupled-cluster methods is introduced, based on Arponen's extended coupled-cluster theory. This class of methods is formulated in terms of a coordinate transformation of the cluster operators. The mathematical framework for…
We present a systematic derivation of the Heisenberg evolution of a trilinear bosonic Hamiltonian system in presence of a strong drive beyond the standard approximation of a classical, undepleted driving field. We employ a perturbative…
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the…
The established approach of perturbative continuous unitary transformations (pCUTs) constructs effective quantum many-body Hamiltonians as perturbative series that conserve the number of one quasiparticle type. We extend the pCUT method to…
Commutator relations are used to investigate the spectra of Schr\"odinger Hamiltonians, $H = -\Delta + V({x}),$ acting on functions of a smooth, compact $d$-dimensional manifold $M$ immersed in $\bbr^{\nu}, \nu \geq d+1$. Here $\Delta$…
We introduce a novel class of coupled cluster (CC) methods that leverage the seniority concept to enhance efficiency and accuracy in electronic structure calculations. While existing approaches, such as the pair coupled cluster doubles…
The not necessarily unitary evolution operator of a finite dimensional quantum system is studied with the help of a projection operators technique. Applying this approach to the Schr\"odinger equation allows the derivation of an alternative…
The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of…
We introduce a new type of cluster expansion which generalizes a previous formula of Brydges and Kennedy. The method is especially suited for performing a phase-space multiscale expansion in a just renormalizable theory, and allows the…
Biclustering, also known as co-clustering or two-way clustering, simultaneously partitions the rows and columns of a data matrix to reveal submatrices with coherent patterns. Incorporating background knowledge into clustering to enhance…
We study the Cu_{5}O_{4} cluster by exact diagonalization of a three-band Hubbard model and show that bound electron or hole pairs are obtained at appropriate fillings, and produce superconducting flux quantisation. The results extend…
We present a tensor-network approach for the strong-coupling expansion of two-dimensional QCD with staggered quarks at non-zero chemical potential. After expanding the Boltzmann factor in the gauge and fermion actions, all gauge fields can…
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…
An exact representation of the Baker-Campbell-Hausdorff formula as a power series in just one of the two variables is constructed. Closed form coefficients of this series are found in terms of hyperbolic functions, which contain all of the…
We show that there are {\it 13 types} of commutator algebras leading to the new closed forms of the Baker-Campbell-Hausdorff (BCH) formula $$\exp(X)\exp(Y)\exp(Z)=\exp({AX+BZ+CY+DI}) \ , $$ derived in arXiv:1502.06589, JHEP {\bf 1505}…