相关论文: Can single-reference coupled cluster theory descri…

There is a growing interest in characterizing circular data found in biological systems. Such data are wide ranging and varied, from signal phase in neural recordings to nucleotide sequences in round genomes. Traditional clustering…

Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…

We incorporate a solver for the fragment problem with accuracy beyond coupled cluster singles and doubles (CCSD) into the previously proposed static embedding framework, MPCC. To this end, we employ a CCSDT solver for the fragment…

The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…

We recently proposed a semi-stochastic approach to converging high-level coupled-cluster (CC) energetics, such as those obtained in the CC calculations with singles, doubles, and triples (CCSDT), in which the deterministic CC($P$;$Q$)…

The cyclic block coordinate descent-type (CBCD-type) methods, which performs iterative updates for a few coordinates (a block) simultaneously throughout the procedure, have shown remarkable computational performance for solving strongly…

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…

Ab initio many-body methods address closed-shell nuclei up to mass A ~ 130 on the basis of realistic two- and three-nucleon interactions. Several routes to address open-shell nuclei are currently under investigation, including ideas which…

The frozen QCD coupling is a parameter often used as an effective fixed coupling. It is supposed to mimic both the running coupling effects and the lack of knowledge of alpha_s in the infrared region. Usually the value of the frozen…

Contemporary deep clustering approaches often rely on either contrastive or non-contrastive techniques to acquire effective representations for clustering tasks. Contrastive methods leverage negative pairs to achieve homogenous…

We provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Assuming that the CCD equations are solved…

In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that…

We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…

Stability selection (Meinshausen and Buhlmann, 2010) makes any feature selection method more stable by returning only those features that are consistently selected across many subsamples. We prove (in what is, to our knowledge, the first…

The ground state pairing correlations in finite fermionic systems are described with a high degree of accuracy within a variational approach based on a combined coupled-cluster and particle-number-projected BCS ansatz. The flexibility of…

The iteration dynamics of the coupled cluster equations exhibits a synergistic relationship among the cluster amplitudes. The iteration scheme may be viewed as a multivariate discrete-time propagation of nonlinearly coupled equations, which…

Hierarchical clustering is a popular unsupervised data analysis method. For many real-world applications, we would like to exploit prior information about the data that imposes constraints on the clustering hierarchy, and is not captured by…

A dynamical formulation of coupled cluster theory is derived using a variational principle. By allowing time-dependent single-particle functions, a high degree of adaptivity is introduced, allowing complex systems to be simulated with high…

We have presented the theory, implementation, and benchmark results for the one-electronic variant of spin-free exact two-component (SFX2C1e) linear response coupled cluster (LRCCSD) theory for static and dynamic polarizabilities of atoms…

The cluster perturbation theory (CPT) is one of the simplest but systematic quantum cluster approaches to lattice models of strongly correlated electrons with local interactions. By treating the inter-cluster potential, in addition to the…