相关论文: Convergence of Body-Orders in Linear Atomic Cluste…

Small clusters of $^4$He atoms provide a paradigmatic setting for exploring universal phenomena in few-body quantum systems with large scattering length. Their weakly bound states serve as ideal test cases for studying Efimov physics and…

We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…

Nuclear cluster physics implicitly assumes a distinction between groups of degrees-of-freedom, that is the (frozen) intrinsic and (explicitly treated) relative cluster motion. We formulate a realistic and practical method to describe the…

In order to construct a dielectric analog of spaser, we study theoretically and experimentally several configurations of cluster-based unit cells for an all-dielectric metasurface characterized by resonant conditions of the trapped mode…

If constraints are imposed on a macromolecule, two inequivalent classical models may be used: the stiff and the rigid one. This work studies the effects of such constraints on the Conformational Equilibrium Distribution (CED) of the model…

We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions…

A comparative study of the equation of state for pure neutron matter and symmetric nuclear matter is presented using three ab initio methods based on diagrammatic expansions: coupled-cluster theory, self-consistent Green's functions, and…

In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…

In many cases, the predictions of machine learning interatomic potentials (MLIPs) can be interpreted as a sum of body-ordered contributions, which is explicit when the model is directly built on neighbor density correlation descriptors, and…

We use DFT to compute core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in bcc Fe. The calculations use flexible boundary…

High-energy nuclear collisions have opened a new experimental method to reveal collective behavior in nuclear ground states through the lens of many-body correlations of nucleons. Using ab initio lattice and variational calculations of…

We investigate the relation between a postulated skeleton expansion and the conformal limit of QCD. We begin by developing some consequences of an Abelian-like skeleton expansion, which allows one to disentangle running-coupling effects…

We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…

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…

The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…

Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently…

The expansion of laser-irradiated clusters or nanodroplets depends strongly on the amount of energy delivered to the electrons and can be controlled by using appropriately shaped laser pulses. In this paper, a self-consistent kinetic model…

We calculate thermodynamic properties of soft-core lattice bosons with on-site $n$-body interactions using up to twelfth and tenth order strong coupling expansion in one and two dimensional cubic lattices at zero temperature. Using linked…

The Fock exchange operator plays a central role in modern quantum chemistry. The large computational cost associated with the Fock exchange operator hinders Hartree-Fock calculations and Kohn-Sham density functional theory calculations with…

We tabulate angularly reduced fourth-order many-body corrections to matrix elements for univalent atoms, derived in [A. Derevianko and E.D. Emmons, Phys. Rev. A 65, 052115 (2002)]. In particular we focused on practically important diagrams…