相关论文: Finite-size correction in many-body electronic str…

Recently, effective one-dimensional configuration coordinate diagrams have been utilized to calculate the line shapes of luminescence spectra and non-radiative carrier capture coefficients via point defects. Their calculations necessitate…

Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…

We consider an electron in a localized potential submitted to a weak external, timedependent field. In the linear response regime, the response function can be computed using Kubo's formula. In this paper, we consider the numerical…

We systematically investigate finite-size effects in the dynamic structure factor $S(q,\omega)$ of the uniform electron gas obtained via the analytic continuation of \textit{ab initio} path integral Monte-Carlo (PIMC) data for the…

Starting from the total energy expressions within density functional theory, we are able to perform a comparison of several currently used charged-defect finite-size supercell correction schemes in a unified manner. This approach also…

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…

Thermal and magnetic effects in a system consisting of thin layers of coupled Ising spins with $S=1/2$ and $S=1$ are considered. The specific heat and the correlation length display maxima at two different temperatures. It is discussed in…

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…

The finite size dependent enhancement of pairing in mesoscopic Fermi systems is studied under the assumption that the BCS approach is valid and that the two body force is size independent. Different systems are investigated such as…

Cellular elastomeric metamaterials are interesting for various applications, e.g. soft robotics, as they may exhibit multiple microstructural pattern transformations, each with its characteristic mechanical behavior. Numerical literature…

The scaling of the number of Rydberg excitations in a laser-driven cloud of atoms with the interaction strength is found to be affected by the finite size of the system. The scaling predicted by a theoretical model is compared with results…

Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…

Extended simulation results and their analysis are reported in a strongly coupled gauge theory with twelve fermion flavors in the fundamental SU(3) color representation. The conformality of the model is probed using mass deformed conformal…

The aim of this paper is to test numerically the predictions of the Mode Coupling Theory (MCT) of the glass transition and study its finite size scaling properties in a model with an exact MCT transition, which we choose to be the fully…

The numerical value of the fine-structure constant generally leads to small isospin-breaking effects due to electromagnetism in QCD. This smallness complicates determining isospin breaking from lattice QCD computations that include…

We study the finite size corrections to the free energy density in disorder spin systems on sparse random graphs, using both replica theory and cavity method. We derive an analytical expressions for the $O(1/N)$ corrections in the replica…

DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…

We explore semi-dilute and concentrated oligomers and polymers in a broad range of polymerization indices N ranging from 1 to a 100 and in a range of monomer number densities $\phi$ from 0.1 to 0.8 via molecular dynamics simulations and…

In this paper we derive the finite size corrections to the energy eigenvalues of the energy for 2D dimers on a square lattice. These finite size corrections, as in the case of Critical Dense Polymers, are proportional to the eigenvalues of…

An effective Finite-Size Scaling (FSS) of moment products from recent STAR measurements of the variance $\sigma$, skewness $S$ and kurtosis $\kappa$ of net-proton multiplicity distributions, are reported for a broad range of collision…