Related papers: W4$\Lambda$: leveraging $\Lambda$ coupled cluster …
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…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
This paper proposes a higher-order multiscale computational method for nonlinear thermo-electric coupling problems of composite structures, which possess temperature-dependent material properties and nonlinear Joule heating. The innovative…
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…
We discuss three-dimensional $ \lambda\phi^4+\eta\phi^6 $ theory in the context of the 1/N expansion at finite temperature. We use the method of the composite operator (CJT) for summing a large sets of Feynman graphs. We analyse the…
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)$_n$…
Infrared spectroscopy is key to elucidate molecular structures, monitor reactions and observe conformational changes, while providing information on both structural and dynamical properties. This makes the accurate prediction of infrared…
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)] with the latest generation semi-classical…
A full coupled-cluster expansion suitable for sparse algebraic operations is developed by expanding the commutators of the Baker-Campbell-Hausdorff series explicitly for cluster operators in binary representations. A full coupled-cluster…
Predicting diffusion coefficients in mixtures is crucial for many applications, as experimental data remain scarce, and machine learning (ML) offers promising alternatives to established semi-empirical models. Among ML models, matrix…
We present a self-consistent calculation of the finite temperature effective potential for $\lambda \phi^4$ theory, using the composite operator effective potential in which an infinite series of the leading diagrams is summed up. Our…
Quantization is a widely-used compression technology to reduce the overhead of serving large language models (LLMs) on terminal devices and in cloud data centers. However, prevalent quantization methods, such as 8-bit weight-activation or…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
The studies of the associated production processes of a top-quark pair with a colour-singlet boson, e.g. Higgs, W or Z, are among the highest priorities of the LHC programme. Correspondingly, improvements in precision of theoretical…
We formulate a finite-temperature scheme of the variational cluster approximation (VCA) particularly suitable for an exact-diagonalization cluster solver. Based on the analytical properties of the single-particle Green's function matrices,…
Using a highly-sensitive home-made mutual-inductance technique, temperature profiles of the magnetic penetration depth $\lambda (T)$ in the optimally-doped $Sm_{1.85}Ce_{0.15}CuO_4$ thin films have been extracted. The low-temperature…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
The coupled cluster method (CCM) is a method of quantum many-body theory that may provide accurate results for the ground-state properties of lattice quantum spin systems even in the presence of strong frustration and for lattices of…