Related papers: Electrostatics-based finite-size correction for fi…
Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the…
Charged-defect calculation using a periodic supercell is a significant class of problems in solid state physics. However, the finite supercell size induces an undesirable long-range image charge Coulomb interaction. Although a variety of…
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…
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 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…
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…
Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies of charged defects. However, strong oscillations of this…
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…
A correction method for vertical transition levels (VTLs) involving defect states calculated with a supercell technique is formulated and its effectiveness is systematically verified with ten defects in prototypical materials: cubic-BN,…
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter…
The Ewald3D sum with the tinfoil boundary condition (e3dtf) evaluates the electrostatic energy of a finite unit cell inside an infinitely periodic supercell. Although it has been used as a {\it de facto} standard treatment of electrostatics…
A study is made of nuclear size corrections to the energy levels of single-electron atoms for the ground state of hydrogen like atoms. We consider Fermi charge distribution to the nucleus and calculate atomic energy level shift due to the…
Van der Waals interactions between two neutral but polarizable systems at a separation $R$ much larger than the typical size of the systems are at the core of a broad sweep of contemporary problems in settings ranging from atomic, molecular…
Defect physics is at the heart of microelectronics. By keeping track of the reference energy in total energy calculations, we explicitly show that the "potential alignment" correction vanishes, and the classic Markov-Payne correction yields…
We address periodic-image errors arising from the use of periodic boundary conditions to describe systems that do not exhibit full three-dimensional periodicity. The difference between the periodic potential, as straightforwardly obtained…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
One of the main sources of error associated with the calculation of defect formation energies using plane-wave Density Functional Theory (DFT) is finite size error resulting from the use of relatively small simulation cells and periodic…
We propose and analyze a goal-oriented a posteriori error estimator for the atomistic-continuum modeling error in the quasicontinuum method. Based on this error estimator, we develop an algorithm which adaptively determines the atomistic…
Dielectrically confined Coulomb systems are widely employed in molecular dynamics (MD) simulations. Despite extensive efforts in developing efficient and accurate algorithms for these systems, rigorous and accurate error estimates, which…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…