Related papers: Finite-size effects in periodic coupled cluster ca…
Coupled cluster theory is one of the most popular post-Hartree-Fock methods for ab initio molecular quantum chemistry. The finite-size error of the correlation energy in periodic coupled cluster calculations for three-dimensional insulating…
It is common knowledge that the microcanonical, canonical, and grand-canonical ensembles are equivalent in thermodynamically large systems. Here, we study finite-size effects in the latter two ensembles. We show that contrary to naive…
Basis set incompleteness error and finite size error can manifest concurrently in systems for which the two effects are phenomenologically well-separated in length scale. When this is true, we need not necessarily remove the two sources of…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
We analyze the problem of eliminating finite-size errors from quantum Monte Carlo (QMC) energy data. We demonstrate that both (i) adding a recently proposed [S. Chiesa et al., Phys. Rev. Lett. 97, 076404 (2006)] finite-size correction to…
Finite-size scaling is investigated in detail around the critical point in the heavy-quark region of nonzero temperature QCD. Numerical simulations are performed with large spatial volumes up to the aspect ratio $N_s/N_t=12$ at a fixed…
We consider the rank-reduced coupled-cluster theory with single and double excitations (RR-CCSD) introduced recently [Parrish \emph{et al.}, J. Chem. Phys. {\bf 150}, 164118 (2019)]. The main feature of this method is the decomposed form of…
The coupled cluster method is considered a gold standard in quantum chemistry, reliably giving energies that are exact within chemical accuracy (1.6 mHartree). However, even in the CCSD approximation, where the cluster operator is truncated…
Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a general Monkhorst-Pack grid, there has been no comprehensive and…
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation, a linear and a nonlinear one, coupled cluster methods…
A detailed analysis of the finite-size effects on the bulk critical behaviour of the $d$-dimensional mean spherical model confined to a film geometry with finite thickness $L$ is reported. Along the finite direction different kinds of…
The focus of this work is OS-CCSD-SPT(2), which is a second-order similarity transformed perturbation theory correction to opposite spin coupled cluster singles doubles, where in the latter the same-spin amplitudes are removed and the…
The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD)…
The thermodynamical cluster model is known to present a first-order liquid-gas phase transition in the idealized case of an uncharged, infinitely extended medium. However, in most practical applications of this model, the system is finite…
We compute and explore numerically the finite system size correction to NLO $2\to2$ scattering in massive scalar $\phi^4$ theory. The derivation uses "denominator regularization" (instead of the usual dimensional regularization) on a…
Finite-size scaling (FSS) is applied to net-baryon cumulant ratios $C_2/C_1$, $C_3/C_2$, $C_4/C_2$, $C_3/C_1$, and $C_4/C_1$ measured in Au+Au collisions over the Beam Energy Scan Phase~I range $\sqrt{s_{NN}}=7.7$--$200$~GeV to constrain…
We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatically decomposed contributions to the electronic correlation…
We derive the finite-volume correction to the binding energy of an N-particle quantum bound state in a cubic periodic volume. Our results are applicable to bound states with arbitrary composition and total angular momentum, and in any…
The finite-size scaling theory for continuous phase transition plays an important role in determining critical point and critical exponents from the size-dependent behaviors of quantities in the thermodynamic limit. For percolation phase…
Linked cluster expansions are generalized from an infinite to a finite volume on a $d$-dimensional hypercubic lattice. They are performed to 20th order in the expansion parameter to investigate the phase structure of scalar $O(N)$ models…