Related papers: A configuration interaction correction on top of p…
This study introduces a predictive maintenance strategy for high pressure industrial compressors using sensor data and features derived from unsupervised clustering integrated into classification models. The goal is to enhance model…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Background: The nuclear many-body system is a strongly correlated quantum system, posing serious challenges for perturbative approaches starting from uncorrelated reference states. The last decade has witnessed considerable progress in the…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self-interaction-correction (SIC) for three {\em non-empirical}…
A proposal is presented for simulating an improvement on quenched QCD with dynamical fermions which interact with the gluon configuration only via the topological index of the latter. Strengths and shortcomings of the method are discussed…
The curse of dimensionality (COD) limits the current state-of-the-art {\it ab initio} propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC)…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
A new approach is proposed to assess the reliability of the truncated wavefunction methods by estimating the deviation from the full configuration interaction (FCI) wavefunction. While typical multireference diagnostics compare some derived…
The multi-reference Coupled Cluster method first proposed by Meller et al (J. Chem. Phys. 1996) has been implemented and tested. Guess values of the amplitudes of the single and double excitations (the ${\hat T}$ operator) on the top of the…
An improved version of a recently developed stochastic cluster dynamics (SCD) method {[}Marian, J. and Bulatov, V. V., {\it J. Nucl. Mater.} \textbf{415} (2014) 84-95{]} is introduced as an alternative to rate theory (RT) methods for…
We present the coupled-cluster singles and doubles method formulated in terms of truncated pair-natural orbitals (PNO) that are optimized to minimize the effect of truncation. Compared to the standard ground-state PNO coupled-cluster…
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at…
We develop a coupled-cluster theory for bosonic mixtures of binary species in external traps, providing a promising theoretical approach to demonstrate highly accurately the many-body physics of mixtures of Bose-Einstein condensates. The…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
Transition metal complexes present significant challenges for electronic structure theory due to strong electron correlation arising from partially filled $d$-orbitals. We compare our recently developed Tensor Product Selected Configuration…
We present the formulation and implementation of the integral- and intermediate-screened coupled-cluster method (ISSCC). The IISCC method gives a simple and rigorous integral and intermediate screening (IIS) of the coupled-cluster method…
We study cluster-cluster collisions in one-dimensional Fermi systems with particular emphasis on the non-trivial quantum effects of the collision dynamics. We adopt the Fermi-Hubbard model and the time-dependent density matrix…
For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger NCI complexes are being published; yet tantalizing evidence…
Accurate yet efficient modeling of chemical systems with pronounced static correlation in their excited states remains a significant challenge in quantum chemistry, as most electronic structure methods that can adequately capture static…