相关论文: Stochastic Cluster Expansion for Excited State Ene…

We investigate the ability of Aufbau suppressed coupled cluster theory to act as a post-linear-response correction to widely used linear response methods for electronically excited states. We find that the theory is highly resilient to…

We show how an embedded many-body expansion (EMBE) can be used to calculate accurate \emph{ab initio} energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave \emph{et…

A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the…

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…

We use non-perturbative linked-cluster expansions to determine the ground-state energy per site of the spin-one Heisenberg model on the kagome lattice. To this end, a parameter is introduced allowing to interpolate between a fully…

Distributed state estimation (DSE) is considered as a more robust and reliable alternative for centralized state estimation (CSE) in power system. Especially, taking into account the future power grid, so called smart grid in which…

An accurate determination of singlet-triplet gaps in biradicals, including cyclobutadiene in the automerization barrier region where one has to balance the substantial nondynamical many-electron correlation effects characterizing the…

Guided by perturbative analysis, we improve the accuracy of Aufbau suppressed coupled cluster theory in simple single excitations, multi-configurational single excitations, and charge transfer excitations while keeping the cost of its…

We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite…

Long-standing challenges in cluster expansion (CE) construction include choosing how to truncate the expansion and which crystal structures to use for training. Compressive sensing (CS), which is emerging as a powerful tool for model…

Free energy landscapes provide insights into conformational ensembles of biomolecules. In order to analyze these landscapes and elucidate mechanisms underlying conformational changes, there is a need to extract metastable states with…

The Cluster Variation Method known in statistical mechanics and condensed matter is revived for weighted bipartite networks. The decomposition of a Hamiltonian through a finite number of components, whence serving to define variable…

Unlike the classical exponential relaxation law, the widely prevailing universal law with its fractional power-law dependence of susceptibility on frequency cannot be explained in the framework of any intuitively simple physical concept.…

The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…

Solving electronic structure problems is considered one of the most promising applications of quantum computing. However, due to limitations imposed by the coherence time of qubits in the Noisy Intermediate Scale Quantum (NISQ) era or the…

This work proposes stochastic partial differential equations (SPDEs) as a practical tool to replicate clustering effects of more detailed particle-based dynamics. Inspired by membrane-mediated receptor dynamics on cell surfaces, we…

We demonstrate that numerical linked cluster expansions (NLCE) yield a powerful approach to calculate time-dependent correlation functions for quantum many-body systems in one dimension. As a paradigmatic example, we study the dynamics of…

A linked cluster expansion suitable for the treatment of ground-state properties of complex nuclei, as well as of various particle-nucleus scattering processes, has been used to calculate the ground-state energy, density and momentum…

Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…

We develop a cluster expansion to show exponential decay of correlations for quite general single scale spin systems, as they arise in lattice quantum field theory and discretized functional integral representations for observables of…