Related papers: Finite-size correction in many-body electronic str…
We extend the post-processing finite-size (FS) correction method, developed by Kwee, Zhang, and Krakauer [Phys. Rev. Lett. 100, 126404 (2008)], to spin polarized systems. The method estimates the FS effects in many-body electronic structure…
We discuss the origin of the finite size error of the energy in many-body simulation of systems of charged particles and we propose a correction based on the random phase approximation at long wave lengths. The correction comes from…
We propose a new finite-size correction scheme for the formation energy of charged defects and impurities in one-dimensional systems within density functional theory. The energy correction in a supercell geometry is obtained by solving the…
Concentrating on zero temperature Quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic limit based on one and two-body correlation…
The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and simple cubic supercells of up to 512 atoms. The finite size errors in the…
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…
Finite size effects for the Ising Model coupled to two dimensional random surfaces are studied by exploiting the exact results from the 2-matrix models. The fixed area partition function is numerically calculated with arbitrary precision by…
The Bose-Einstein condensation (BEC) of photons has been realized in one- and two-dimensional systems. When considering the influence of finite-size effect, the condensation in the one-dimensional fibre is of special interest since such a…
When calculating properties of periodic systems at the thermodynamic limit (TDL), the dominant source of finite size error (FSE) arises from the long-range Coulomb interaction, and can manifest as a slowly converging quadrature error when…
We present a systematic and comprehensive study of finite-size effects in diffusion quantum Monte Carlo calculations of metals. Several previously introduced schemes for correcting finite-size errors are compared for accuracy and efficiency…
Finite-size error (FSE), the discrepancy between an observable in a finite system and in the thermodynamic limit, is ubiquitous in numerical simulations of quantum many body systems. Although a rough estimate of these errors can be obtained…
\textit{Ab initio} quantum Monte Carlo (QMC) methods in principle allow for the calculation of exact properties of correlated many-electron systems, but are in general limited to the simulation of a finite number of electrons $N$ in…
We investigate the finite size corrections to the equilibrium magnetization of an Ising model on a random graph with $N$ nodes and $N^{\gamma}$ edges, with $1 < \gamma \leq 2$. By conveniently rescaling the coupling constant, the free…
Metasurfaces leveraging nonlocal resonances enable narrowband spectral control and strong near-fields, with applications spanning augmented reality, biosensing, and nonlinear optics. However, the large spa- tial extent of these modes also…
We develop a new method to calculate finite size corrections for form factors in two-dimensional integrable quantum field theories. We extract these corrections from the excited state expectation value of bilocal operators in the limit when…
X-ray absorption near-edge structure (XANES) provides element-specific insight into local electronic and structural environments, but quantitative interpretation of molecular XANES under periodic boundary conditions (PBC) remains…
We study the ultimate precision limits of a spin chain, strongly coupled to a heat bath, for measuring a general parameter and report the results for specific cases of magnetometry and thermometry. Employing a full polaron transform, we…
We present a systematic and exact way of computing finite size corrections for the random energy model, in its low temperature phase. We obtain explicit (though complicated) expressions for the finite size corrections of the overlap…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
Recently it has been suggested that many-body localization (MBL) can occur in translation-invariant systems, and candidate 1D models have been proposed. We find that such models, in contrast to MBL systems with quenched disorder, typically…