Related papers: Coupled Cluster Channels in the Homogeneous Electr…
We have analyzed various characteristic temperatures and energies of hole-doped high-Tc cuprates as a function of a dimensionless hole-doping concentration (pu). Entirely based on the experimental grounds we construct a unified electronic…
Non-unitary theories are commonly seen in the classical simulations of quantum systems. Among these theories, the method of moments of coupled-cluster equations (MMCCs) and the ensuing classes of the renormalized coupled-cluster (CC)…
Recent calculations using coupled cluster on solids have raised discussion of using a $N^{-1/3}$ power law to fit the correlation energy when extrapolating to the thermodynamic limit, an approach which differs from the more commonly used…
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)$_{\overline{\text{F12}}}$) for high-spin states of open-shell species. The approach is…
This study presents a novel approach utilizing cluster means to address the non-differentiability issue arising from multiple eigenvalues in eigenfrequency and bandgap optimization. By constructing symmetric functions of repeated…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
We present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repulsion integrals with the exploitation of Abelian point-group…
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,…
In order to study the detailed dynamics and associated non-perturbative features of QCD, a dual version of the color gauge theory based on the topologically viable homogeneous fiber bundle approach has been analysed taking into account its…
This paper presents Constrained Centroid Clustering (CCC), a method that extends classical centroid-based clustering by enforcing a constraint on the maximum distance between the cluster center and the farthest point in the cluster. Using a…
The paper develops a general framework for constrained clustering which is based on the close connection of geometric clustering and diagrams. Various new structural and algorithmic results are proved (and known results generalized and…
We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than cartesian, bead coordinates. The curvilinear coordinates are used…
We investigate two-dimensional (2d) melting in the presence of a one-dimensional (1d) periodic potential as, for example, realized in recent experiments on 2d colloids subjected to two interfering laser beams. The topology of the phase…
We study the thermodynamical properties of a one-dimensional gas with one-dimensional gravitational interactions, and placed in a uniform mass background. Periodic boundary conditions are implemented as a modification of the potential…
Confinement in Quantum Chromodynamics (QCD), binding quarks and gluons into hadrons, is characterized by a linear potential and the Wilson loop area law. We develop an analytical framework in $\text{SU(3)}$ gauge theory, proposing a hybrid…
The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter shows how this can be used to advantage. Specifically, the…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
A few experiments have already detected the presence of icosahedral superclusters in undercooled liquids, confirming a possible homogeneous nucleation of such entities as suggested by Franck. These superclusters survive in melts above the…
We analyze the phase diagram of superfluidity for two-species fermion mixtures from the Bardeen-Cooper-Schrieffer (BCS) to Bose-Einstein condensation (BEC) limit as a function of scattering parameter, population imbalance and mass…
A method is proposed to approximate the unlimited subcritical set of Mayer`s reducible cluster integrals (i.e., the power coefficients of the known virial expansions for pressure and density in powers of activity) on the basis of…