相关论文: The Localized Active Space Method with Unitary Sel…

We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…

The unitary coupled cluster (UCC) ansatz is a promising tool for achieving high-precision results using the variational quantum eigensolver (VQE) algorithm in the NISQ era. However, results on quantum hardware are thus far very limited and…

The U.S. power grid is undergoing a major paradigm shift with the increased development of renewable generators, electric vehicles, and data centers. In response to this growing need, the U.S. has ramped up the construction of…

The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…

The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of expressing a multi-configurational wavefunction in the…

As electronic structure simulations continue to grow in size, the system-size scaling of computational costs increases in importance relative to cost prefactors. Presently, linear-scaling costs for three-dimensional systems are only…

Real-time coupled cluster (CC) methods have several advantages over their frequency-domain counterparts, namely, response and equation of motion CC theories. Broadband spectra, strong fields, and pulse manipulation allow for the simulation…

We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local natural orbitals (LNOs) and $k$-point symmetry. We discuss…

We extend the variational cluster approach to deal with strongly correlated lattice bosons in the superfluid phase. To this end, we reformulate the approach within a pseudoparticle formalism, whereby cluster excitations are described by…

An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…

Deep clustering - joint representation learning and latent space clustering - is a well studied problem especially in computer vision and text processing under the deep learning framework. While the representation learning is generally…

In this article, the formulation of Lagrange Multiplier State-Space Substructuring (LM-SSS) is presented and extended to directly compute coupled displacement and velocity state-space models. The LM-SSS method is applied to couple and…

We present the theoretical framework, implementation, and benchmark results for a reduced-cost relativistic equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method based on state-specific frozen natural spinors (SS-FNS). In…

We propose a new method for Unsupervised clustering in particle physics named UCluster, where information in the embedding space created by a neural network is used to categorise collision events into different clusters that share similar…

In this paper, we introduce Adaptive Cluster Lasso(ACL) method for variable selection in high dimensional sparse regression models with strongly correlated variables. To handle correlated variables, the concept of clustering or grouping…

We present an implementation of equation-of-motion oscillator strengths for the multilevel CCSD (MLCCSD) model where CCS is used as the lower level method (CCS/CCSD). In this model, the double excitations of the cluster operator are…

Unitary coupled cluster (UCC) theory offers a promising Hermitian alternative to conventional coupled cluster (CC) theory, but its practical implementation is hindered by the non-truncating nature of the Baker-Campbell-Hausdorff (BCH)…

The realization of robust quantum storage devices relies on the ability to generate long-lived, spatially localized quantum states. In this work, we introduce a method for the targeted creation of compact excitations in flat-band lattices.…

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…

This work proposes a discretization of the acoustic wave equation with possibly oscillatory coefficients based on a superposition of discrete solutions to spatially localized subproblems computed with an implicit time discretization. Based…