Related papers: "Best" iterative coupled-cluster triples model: Mo…
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…
Accurate state of temperature (SOT) estimation for batteries is crucial for regulating their temperature within a desired range to ensure safe operation and optimal performance. The existing measurement-based methods often generate noisy…
Coupled cluster methods based exclusively on double excitations are comparatively "cheap" and interesting model chemistries, as they are typically able to capture the bulk of the dynamical electron correlation effects. The trade-off in such…
We present a three-way catalyst (TWC) cold-start model, calibrate the model based on experimental data from multiple operating points, and use the model to generate a Pareto-optimal cold-start controller suitable for implementation in…
In computational homogenization, a fast solution of the microscopic problem can be achieved by model order reduction in combination with hyper-reduction. Such a technique, which has recently been proposed in the context of magnetostatics,…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
Based on the effective-mass concept, we perform the Faddeev calculations for a low-lying spectrum of 3$\alpha$ states in $^{12}$C nucleus. A three-body potential is used to describe the known breaking of the 3$\alpha$-cluster structure in…
We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings and mosaics can be removed to form approximations to the coupled cluster method, of…
Quantum chemistry is a promising application of future quantum computers, but the requirements on qubit count and other resources suggest that modular computing architectures will be required. We introduce an implementation of a quantum…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
We present ROSAT HRI data of the distant and X-ray luminous (L_x(bol)=2.6^ {+0.4}_{-0.2} 10^{45}erg/sec) cluster of galaxies 3C 295. We fit both a one-dimensional and a two-dimensional isothermal beta-model to the data, the latter one…
The coupled cluster method is considered a gold standard in quantum chemistry, reliably giving energies that are exact within chemical accuracy (1.6 mHartree). However, even in the CCSD approximation, where the cluster operator is truncated…
The success of the "Cluster Variation Method" (CVM) in reproducing quite accurately the free energies of Monte Carlo (MC) calculations on Ising models is explained in terms of identifying a cancellation of errors: We show that the CVM…
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 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 second-order reduced density matrix method (the RDM method) has performed well in determining energies and properties of atomic and molecular systems, achieving coupled-cluster singles and doubles with perturbative triples (CC SD(T))…
We present the formulation and implementation of triples correction scheme to the relativistic equation-of-motion coupled-cluster method for ionization potential. Both full and partial triples correction schemes are implemented using the…
Highly accurate methods such as coupled cluster (CC) techniques can be used for periodic systems within the framework of the method of increments. Its extension to low-dimensional conducting system is considered. To demonstrate the…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
We obtain an exact solution for a generalized three-chain Ising tube (TCGIT) of length $L$ with toroidal boundary conditions and the most general $C_3$-invariant Hamiltonian on an elementary prism, containing 20 independent coupling…