Related papers: Convergence of Body-Orders in Linear Atomic Cluste…
We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X1{\Sigma}+ electronic…
We are commenting on the article Phys. Rev. {\bf B 65}, 155112 (2002) by G. Biroli and G. Kotliar in which they make a comparison between two cluster techniques, the {\it Cellular Dynamical Mean Field Theory} (CDMFT) and the {\it Dynamical…
We reply to the comment by K. Aryanpour, Th. Maier and M. Jarrell (cond-mat/0301460) on our paper (Phys. Rev. B {\bf 65} 155112 (2002)). We demonstrate using general arguments and explicit examples that whenever the correlation length is…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…
We study binary atomic boson-fermion mixtures confined in one dimensional box potentials by few-body theory with contact interactions and mean-field many-body theory with density-density interactions. A variety of correlations and…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…
Following the first principles the elements of the analytic theory of potential curves for diatomic molecules (diatomics) are presented. It is based on matching the perturbation theory at small internuclear distances $R$ and multipole…
We apply the density matrix expansion (DME) at Hartree-Fock level with long-range chiral effective field theory interactions defined in coordinate space up to next-to-next-to-leading order. We consider chiral potentials both with and…
A Magnetic Cluster Expansion (MCE) model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed using DFT data spanning binary and ternary alloy configurations. Using this MCE model Hamiltonian, we perform Monte Carlo…
Attention-based regression models are often trained by jointly optimizing Mean Squared Error (MSE) loss and Pearson correlation coefficient (PCC) loss, emphasizing the magnitude of errors and the order or shape of targets, respectively. A…
We examine the convergence properties of the 2-nucleon Effective Range Expansion as used in Effective Theories (ET-ERE's) for 3-nucleon calculations. We accomplish this by accounting for the 2-body dynamics with a simple rank-1 separable…
Colloidal particles self assemble into a wide range of structures under external AC electric fields due to induced dipolar interactions [Yethiraj and Van Blaaderen Nature 421 513 (2003)]. As a result of these dipolar interactions, at low…
We study the QCD scaling behavior of the small-angle Energy-Energy Correlator (EEC), focusing on the transition between its perturbative pre-confinement and non-perturbative post-confinement regimes. Applying the light-ray Operator Product…
The clock transitions (CTs) of central spins have long coherence times because their frequency fluctuations vanish in the linear order of external field noise (such as Overhauser fields from nuclear spin baths). Therefore, CTs are useful…
In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density-functional theory of so-called strictly correlated electrons (SCE). We map out the…
We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…
Computer simulations have long been key to understanding and designing phase-change materials (PCMs) for memory technologies. Machine learning is now increasingly being used to accelerate the modelling of PCMs, and yet it remains…
The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of first-principles density functional theory (DFT) calculation and…
The power corrections in the Operator Product Expansion (OPE) of QCD correlators can be viewed mathematically as an illustration of the transseries concept, which allows to recover a function from its asymptotic divergent expansion.…
We show that in the limit of large and positive atom--atom scattering length the properties of an atomic--molecular Bose--Einstein Condensate (amBEC) are determined by an universal energy density functional (EDF). We find that the optimal…