Related papers: Diagrammatic Simplification of Linearized Coupled …
The (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCSD methods that include the perturbative corrections are more…
Correlation Clustering (CC) is a foundational problem in unsupervised learning that models binary similarity relations using labeled graphs. While classical CC has been widely studied, many real-world applications involve more nuanced…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
Accurate yet efficient modeling of chemical systems with pronounced static correlation in their excited states remains a significant challenge in quantum chemistry, as most electronic structure methods that can adequately capture static…
Colloidal Quantum Dots (CQDs), major building blocks in modern opto-electronic devices, have so far been synthesized with only one emission center where the exciton resides. Recent development of coupled Colloidal Quantum Dots Molecules…
Single-linkage clustering is a popular form of hierarchical agglomerative clustering (HAC) where the distance between two clusters is defined as the minimum distance between any pair of points across the two clusters. In single-linkage HAC,…
The previous paper [Veldhorst et al., J. Chem. Phys. 141, 054904 (2014)] demonstrated that the isomorph theory explains the scaling properties of a liquid of flexible chains consisting of ten Lennard-Jones particles connected by rigid…
An effective low energy field theory is developed for a system of two chains. The main novelty of the approach is that it allows to treat generic intrachain repulsive interactions of arbitrary strength. The chains are coupled by a direct…
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadratic response theory (QR-EOMCC) [X. Yuan et al., J. Chem.…
We show that an electronic phase transition described by the Cahn-Hilliard equation has important applications to cuprate superconductors. The simulations of the local charge density and free energy reveal two main features: i) The…
A chiral-coupled atomic chain of two-level quantum emitters allows strong resonant dipole-dipole interactions, which enables significant collective couplings between every other emitters. We numerically obtain the steady-state phase diagram…
A variant of coupled-cluster theory is described here, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction are…
We propose a novel model-reduction methodology for large-scale dynamic networks with tightly-connected components. First, the coherent groups are identified by a spectral clustering algorithm on the graph Laplacian matrix that models the…
These lecture notes address a central problem of theoretical nuclear physics: how to establish a relationship between low-energy, non-perturbative QCD and nuclear phenomenology which includes both nuclear matter and finite nuclei. We…
The Trotterized Unitary Coupled Cluster Single and Double (UCCSD) ansatz has recently attracted interest due to its use in Variation Quantum Eigensolver (VQE) molecular simulations on quantum computers. However, when the size of molecules…
The distribution of holes in Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$ (SCCO) is revisited with semi-emperical reanalysis of the x-ray absorption (XAS) data and exact-diagonalized cluster calculations. A new interpretation of the XAS data leads to…
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the…
Localized charged states and phase segregation are described in the framework of the phenomenological Ginzburg-Landau theory of phase transitions. The Coulomb interactions determines the charge distribution and the characteristic length of…
We study the scattering of small color dipoles (e.g., heavy quarkonium states) at low energies. We find that even though the couplings of color dipoles to the gluon field can be described in perturbation theory, at large distances the…
The power interactions of any component in electric energy systems with the rest of the system happen naturally, as governed by the energy conservation principles. There may, however, occur instances when the rate at which power gets…