相关论文: Finite size scaling as a cure for supercell approx…

The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic…

The formation of biomolecular condensates inside cells often involve intrinsically disordered proteins (IDPs), and several of these IDPs are also capable of forming droplet-like dense assemblies on their own, through liquid-liquid phase…

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…

Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…

Point defects play a key role in determining semiconductor properties, such as electrical conductivity and photoluminescence, and often enable functional behavior. Accurate first-principles supercell simulations of point defects require…

Computational studies of crystal nucleation can be impacted by finite size effects, primarily due to unphysical interactions between crystalline nuclei and their periodic images. It is, however, not always feasible to systematically…

We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a prototypical defect which has been studied extensively using…

Finite-size corrections for charged defect supercell calculations typically consist of image-charge and potential alignment corrections. A wide variety of schemes for both corrections have been proposed for decades. Regarding the…

Small system sizes are a well known source of error in DFT calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds,…

Finite-size (FS) effects are a major source of error in many-body (MB) electronic structure calculations of extended systems. A method is presented to correct for such errors. We show that MB FS effects can be effectively included in a…

Energy eigenvalues and order parameters are calculated by exact diagonalization for the transverse Ising model on square lattices of up to 6x6 sites. Finite-size scaling is used to estimate the critical parameters of the model, confirming…

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…

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…

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…

An efficient scheme is introduced for a fast and smooth convergence to the thermodynamic limit with finite size cluster calculations. This is obtained by modifying the energy levels of the non interacting Hamiltonian in a way consistent…

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…

Using Finite-Size Scaling techniques we obtain accurate results for critical quantities of the Ising model and the site percolation, in three dimensions. We pay special attention in parameterizing the corrections-to-scaling, what is…

The critical behavior of a quenched random hypercubic sample of linear size $L$ is considered, within the ``random-$T_{c}$'' field-theoretical mode, by using the renormalization group method. A finite-size scaling behavior is established…

We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled…

Finite-size scaling expressions for the current near the continuous phase transition, and for the local density near the first-order transition, are found in the steady state of the one-dimensional fully asymmetric simple-exclusion process…