相关论文: Parameterized excitation operators for coupled clu…

An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…

We present a simple and stable numerical method to approximate the ground state of a quantum many-body system by multiple determinant states. This method searches these determinant states one by one according to the matching pursuit…

We introduce a new method for the computation of the transition moments between the excited electronic states based on the expectation value formalism of the coupled cluster theory [B. Jeziorski and R. Moszynski, Int. J. Quant. Chem. 48,…

Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…

In this paper, we consider the task of clustering a set of individual time series while modeling each cluster, that is, model-based time series clustering. The task requires a parametric model with sufficient flexibility to describe the…

In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…

We study two different methods to prepare excited states on a quantum computer, a key initial step to study dynamics within linear response theory. The first method uses unitary evolution for a short time $T=\mathcal{O}(\sqrt{1-F})$ to…

The antisymmetrized quasi-cluster model (AQCM) was proposed to describe {\alpha}-cluster and $jj$-coupling shell models on the same footing. In this model, the cluster-shell transition is characterized by two parameters; $R$ representing…

We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…

We introduce a generalization of the quantum electrodynamic coupled cluster (QED-CC)wave function ansatz, to describe the strongly coupled light-matter system in an unpolarized optical Fabry-P\'erot cavity. This is achieved by explicitly…

A quantum Monte Carlo method is introduced to optimize excited state trial wavefunctions. The method is applied in a correlation function Monte Carlo calculation to compute ground and excited state energies of bosonic van der Waals clusters…

We revisit here the lowest vertical excitations of cyanine dyes using quantum Monte Carlo and leverage on recent developments to systematically improve on previous results. In particular, we employ a protocol for the construction of compact…

Novel algorithm for designing values of technological parameters for production of Soft Magnetic Composites (SMC) has been created. These parameters are the following magnitudes: hardening temperature $T$ and compaction pressure $p$. They…

Fuzzy clustering methods identify naturally occurring clusters in a dataset, where the extent to which different clusters are overlapped can differ. Most methods have a parameter to fix the level of fuzziness. However, the appropriate level…

Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation, a linear and a nonlinear one, coupled cluster methods…

In this work we study the Hubbard model on a bi-partite lattice using the coupled-cluster method (CCM). We first investigate what, within this approach, allows us to reproduce the zero order parameter in the 1D model, as predicted by the…

The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…

Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…

We consider the problem of jointly modeling and clustering populations of tensors by introducing a high-dimensional tensor mixture model with heterogeneous covariances. To effectively tackle the high dimensionality of tensor objects, we…

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…