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This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
The reduced BCS Hamiltonian for a metallic grain with a finite number of electrons is considered. The crossover between the ultrasmall regime, in which the level spacing, $d$, is larger than the bulk superconducting gap, $\Delta$, and the…
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…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
We report observation of quasiparticle pair-production and characterize quantum entanglement created by a modulational instability in an atomic superfluid. By quenching the atomic interaction to attractive and then back to weakly repulsive,…
We study the non-equilibrium steady states in a closed system consisting of interacting particles obeying exclusion principle with quenched hopping rate. Cluster mean field approach is utilized to theoretically analyze the system dynamics…
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…
Coupling of cluster and deformed structures are important for dynamics of nuclear structure. Threshold energy has been discussed to explain cluster structures coupling to deformed states but relation between threshold energy and excitation…
Optically-active solid-state systems such as self-assembled quantum dots, rare-earth ions, and color centers in diamond and SiC are promising candidates for quantum network, computing, and sensing applications. Although the nuclei in these…
Basic experimental facts related to ARPES, tunnelling, optics ad neutron scattering measurements are discussed. They give evidence for the relevance of the electron-phonon interaction (EPI) in pairing mechanism of HTSC cuprates. A…
Coupled colloidal quantum dot (CQD) dimers represent a new class of artificial molecules composed of fused core/shell semiconductor nanocrystals. The electronic coupling and wavefunction hybridization is enabled by the formation of an…
We study the dynamics of a quantum critical boson coupled to a Fermi surface in intermediate energy regimes where the Landau damping of the boson can be parametrically controlled, either via large Fermi velocity or by large N techniques. We…
In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…
We analyze the behavior of steady-state quantum correlations (QCs) in the spin-1/2 transverse field XY chains analytically, in terms of quench dynamics at zero-temperature. We show that steady-state QCs are strikingly greater than the…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
Quantum dot (QD) assemblies are nanostructured networks made from aggregates of QDs and feature improved charge and energy transfer efficiencies compared to discrete QDs. Using first-principles many-body perturbation theory, we…
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)…
The electronic properties of multilayers of strongly correlated models for cuprate superconductors are investigated using cluster dynamical mean-field techniques. We focus on combinations of underdoped and overdoped layers and find that the…
In open quantum systems undergoing phase transitions, the intricate interplay between unitary and dissipative processes leaves many information-theoretic properties opaque. We are here interested in interparticle correlations within such…
Superconductivity and charge density waves (CDW) are competitive, yet coexisting orders in cuprate superconductors. To understand their microscopic interdependence, a probe capable of discerning their interaction on its natural length and…