ﻻ يوجد ملخص باللغة العربية
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 $N^{-1}$ power law which is (for example) often used by quantum Monte Carlo methods. In this paper, we present one way to reconcile these viewpoints. Coupled cluster doubles calculations were performed on uniform electron gases reaching system sizes of $922$ electrons for an extremely wide range of densities ($0.1<r_s<100.0$) to study how the correlation energy approaches the thermodynamic limit. The data were corrected for basis set incompleteness error and use a selected twist angle approach to mitigate finite size error from shell filling effects. Analyzing these data, we initially find that a power law of $N^{-1/3}$ appears to fit the data better than a $N^{-1}$ power law in the large system size limit. However, we provide an analysis of the transition structure factor showing that $N^{-1}$ still applies to large system sizes and that the apparent $N^{-1/3}$ power law occurs only at low $N$.
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic
The Shockley-Queisser (SQ) limit provides a convenient metric for predicting light-to-electricity conversion efficiency of a solar cell based on the band gap of the light-absorbing layer. In reality, few materials approach this radiative limit. We de
Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here we develo
The accuracy of the many-body perturbation theory GW formalism to calculate electron-phonon coupling matrix elements has been recently demonstrated in the case of a few important systems. However, the related computational costs are high and thus rep
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an increasingly pow