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Recent advances in center-based clustering continue to improve upon the drawbacks of Lloyd's celebrated $k$-means algorithm over $60$ years after its introduction. Various methods seek to address poor local minima, sensitivity to outliers,…
Clustering approaches that utilize convex loss functions have recently attracted growing interest in the formation of compact data clusters. Although classical methods like k-means and its wide family of variants are still widely used, all…
The spin-orbit (SO) interaction, emerging naturally from the Relativistic Mean Field (RMF) theory is examined critically in the light of the recently measured excitation energy differences between the terminating states built on two…
Interacting electrons in a semiconductor quantum dot at strong magnetic fields exhibit a rich set of states, including correlated quantum fluids and crystallites of various symmetries. We develop in this paper a perturbative scheme based on…
A controlled magnetic Hamiltonian (CMH) system is a regular controlled Hamiltonian (RCH) system with magnetic symplectic form, it is an important special case of RCH system. Note that there is a magnetic term on the cotangent bundle of the…
A number of important cosmological questions can be addressed only by probing perturbation modes on the largest accessible scales. One promising probe of these modes is the Kamionkowski-Loeb effect, i.e., the polarization induced in the…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…
In this work we explain how to properly use mean-field methods to solve the inverse Ising problem when the phase space is clustered, that is many states are present. The clustering of the phase space can occur for many reasons, e.g. when a…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
We implement a multi-orbital cluster dynamical mean-field theory (DMFT), by improving a sample-update algorithm in the continuous-time quantum Monte Carlo method based on the interaction expansion. The proposed sampling scheme for the…
Coupled mode theory (CMT) is a powerful framework for decomposing interactions between electromagnetic waves and scattering bodies into resonances and their couplings with power-carrying channels. It has widespread use in few-resonance,…
Spherical truncations of Coulomb interactions in standard models for water permit efficient molecular simulations and can give remarkably accurate results for the structure of the uniform liquid. However truncations are known to produce…
Centroid based clustering methods such as k-means, k-medoids and k-centers are heavily applied as a go-to tool in exploratory data analysis. In many cases, those methods are used to obtain representative centroids of the data manifold for…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
We develop and test methods that include second and third-order perturbation theory (MP3) using orbitals obtained from regularized orbital-optimized second-order perturbation theory, $\kappa$-OOMP2, denoted as MP3:$\kappa$-OOMP2. Testing…
In the Cellular Dynamical Mean Field Theory (CDMFT), a strongly correlated system is represented by a small cluster of correlated sites, coupled to an adjustable bath of uncorrelated sites simulating the cluster's environment; the…
Dynamical Mean Field Theory (DMFT) provides an asymptotic description of the dynamics of macroscopic observables in certain disordered systems. Originally pioneered in the context of spin glasses by Sompolinsky and Zippelius (1982), it has…