Related papers: Finite-size effects in periodic coupled cluster ca…
The coupled cluster iteration scheme for determining the cluster amplitudes involves a set of nonlinearly coupled difference equations. In the space spanned by the amplitudes, the set of equations are analysed as a multivariate…
We discuss a novel method to calculate fB on the lattice based on the study of the dependence of finite size effects upon the heavy quark mass of flavoured mesons and on a non--perturbative recursive finite size technique. This method…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
We prove sharp, computable error estimates for the propagation of errors in the numerical solution of ordinary differential equations. The new estimates extend previous estimates of the influence of data errors and discretisation errors…
A size-extensive, converging, black-box, ab initio coupled-cluster ($\Delta$CC) ansatz is introduced that computes the energies and wave functions of stationary states from any degenerate or nondegenerate Slater-determinant references with…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
We investigate the cluster size convergence of the energy and observables using two forms of density matrix embedding theory (DMET): the original cluster form (CDMET) and a new formulation motivated by the dynamical cluster approximation…
We investigate the impact of finite volume and the corresponding restrictions on long-range correlations on the location of the critical endpoint in the QCD phase diagram. To this end, we employ a sophisticated combination of lattice…
In this article, we propose finite volume schemes for the $abcd$-systems and we establish stability and error estimates. The order of accuracy depends on the so-called BBM-type dispersion coefficients $b$ and $d$. If $bd>0$, the numerical…
We investigate the estimation of multivariate extreme models with a discrete spectral measure using spherical clustering techniques. The primary contribution involves devising a method for selecting the order, that is, the number of…
In a series of two articles, we propose a comprehensive mathematical framework for Coupled-Cluster-type methods. In this second part, we analyze the nonlinear equations of the single-reference Coupled-Cluster method using topological degree…
We study the bulk and finite-size critical behavior of the O$(n)$ symmetric $\phi^4$ theory with spatially anisotropic interactions of non-cubic symmetry in $d<4$ dimensions. In such systems of a given $(d,n)$ universality class, two-scale…
We investigate analytically and numerically a system of clusters evolving via collisions with clusters of minimal mass (monomers). Each collision either leads to the addition of the monomer to the cluster or the chipping of a monomer from…
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in…
We calculate formation probabilities of the ground state of the finite size quantum critical chains using conformal field theory (CFT) techniques. In particular, we calculate the formation probability of one interval in the finite open…
In this proceeding, we discuss the finite-size scaling analysis of the order parameter related to the chiral phase transition in QCD with two massless quarks. We use data obtained in lattice QCD calculations performed with highly improved…
Recent advances in boundary critical phenomena have led to the discovery of a new surface universality class in the three-dimensional $O(N)$ model. The newly found ``extraordinary-log" phase can be realized on a two-dimensional surface for…
We confront the finite volume and small quark mass behaviour of the scalar condensate, determined numerically in quenched lattice QCD using Neuberger fermions, with predictions of quenched chiral perturbation theory. We find that quenched…
Even though the abundance and evolution of clusters have been used to study the cosmological parameters including the properties of dark energy owing to their pure dependence on the geometry of the Universe and the power spectrum, it is…
The dynamics and thermodynamics of melting in two-dimensional Coulomb clusters is revisited using molecular dynamics and Monte Carlo simulations. Several parameters are considered, including the Lindemann index, the largest Lyapunov…