Related papers: Non-iterative Triples for Transcorrelated Coupled …
A new general approach is introduced for definining an optimum zero-order Hamiltonian for Rayleigh-Schr\"odinger perturbation theory. Instead of taking the operator directly from a model problem, it is constructed to be a best fit to the…
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the…
Coherent nonlinear tripartite interactions are critical for advancing quantum simulation and information processing in hybrid quantum systems, yet they remain experimentally challenging and still evade comprehensive exploration. Here, we…
In this work, we extend the dual triply irreducible local expansion (D-TRILEX) approach for correlated electronic systems by introducing a cluster reference system for the diagrammatic expansion. This framework allows us to consistently…
We present a new scheme to perform noise resilient universal adiabatic quantum computation using two-body interactions. To achieve this, we introduce a new family of error detecting subsystem codes whose gauge generators and a set of their…
The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…
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…
We introduce an approach to improve single-reference coupled cluster theory in settings where the Aufbau determinant is absent from or plays only a small role in the true wave function. Using a de-excitation operator that can be efficiently…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
The product formula, commonly known as Trotter decomposition, is a central tool for digital quantum simulation, whose performance depends critically on how the Hamiltonian is partitioned into tractable blocks. Standard decompositions…
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…
We apply the coupled cluster method (CCM) to the Hamiltonian version of the latticised O(4) non-linear sigma model. The method, which was initially developed for the accurate description of quantum many-body systems, gives rise to two…
Entanglement renormalization can be viewed as an encoding circuit for a family of approximate quantum error correcting codes. The logical information becomes progressively more well-protected against erasure errors at larger length scales.…
We compute the ground-state electric dipole polarizability of group-IIIA ions using the perturbed relativistic coupled-cluster (PRCC) theory. To account for the relativistic effects and QED corrections, we use the Dirac-Coulomb-Breit…
Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. \.Zuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. {\bf…
We investigate the ability of Aufbau suppressed coupled cluster theory to act as a post-linear-response correction to widely used linear response methods for electronically excited states. We find that the theory is highly resilient to…
The perturbed relativistic coupled-cluster (PRCC) theory is applied to calculate the electric dipole polarizabilities of alkaline Earth metal atoms. The Dirac-Coulomb-Breit atomic Hamiltonian is used and we include the triple excitations in…
Coupled cluster theory is an attractive tool to solve the quantum many-body problem because its singles and doubles (CCSD) approximation is computationally affordable and yields about 90% of the correlation energy. Capturing the remaining…
The Hamiltonian used in classical analyses of von Zeipel-Lidov-Kozai or ZLK oscillations in hierarchical triple systems is based on the quadrupole potential from a distant body on a fixed orbit, averaged over the orbits of both the inner…