Related papers: Finite-Size Corrections to Defect Energetics along…
We propose nonlinear integral equations to describe the groundstate energy of the fractional supersymmetric sine-Gordon models. The equations encompass the N=1 supersymmetric sine-Gordon model as well as the phi_(id,id,adj) perturbation of…
The role of numerical accuracy in training and evaluating neural network-based potential energy surfaces is examined for different experimental observables. For observables that require third- and fourth-order derivatives of the total…
Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen…
We study the non-linear corrections to the matter and velocity power spectra in the synchronous gauge (SG). We consider the perturbations up to third order in a zero-pressure fluid in flat cosmological background, which is relevant for the…
We present a comprehensive a priori error analysis of a practical energy based atomistic/continuum coupling method (Shapeev, arXiv:1010.0512) in two dimensions, for finite-range pair-potential interactions, in the presence of vacancy…
With the help of a multi-configurational Green's function approach we simulate single-electron Coulomb charging effects in gated ultimately scaled nanostructures which are beyond the scope of a selfconsistent mean-field description. From…
We show that the energy levels predicted by a 1/N-expansion method for an N-dimensional Hydrogen atom in a spherical potential are always lower than the exact energy levels but monotonically converge towards their exact eigenstates for…
Self-consistent vertex corrected GW calculations have been performed to evaluate the equilibrium volume and corresponding bulk modulus of 3d transition metal vanadium. The study demonstrates the feasibility of this approach. The accuracy of…
We argue that high gluon density effects at small $x$ are important for the calculation of ultra-high energy neutrino nucleon cross sections due to the phenomenon of geometric scaling. We calculate the cross section for $\nu N \to \mu X$,…
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…
The narrow width approximation is used in high energy physics to reduce the complexity of scattering calculations. It is a fortunate accident that it works so well for the Standard Model, but in general it will fail in the context of new…
The role of defect-induced zero-energy modes on charge transport in graphene is investigated using Kubo and Landauer transport calculations. By tuning the density of random distributions of monovacancies either equally populating the two…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
Power consumption is a major obstacle in the deployment of deep neural networks (DNNs) on end devices. Existing approaches for reducing power consumption rely on quite general principles, including avoidance of multiplication operations and…
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…
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…
We report a first-principles study on electronic structures of the deformed armchair graphene nanoribbons (AGNRs). The variation of the energy gap of AGNRs as a function of uniaxial strain displays a zigzag pattern, which indicates that the…
We develop the first order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite temperature density functional calculations. Based on this we propose and implement a simple…
Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of…
Using an effective field theory approach, we address the effects on the gauge couplings of one and two additional compact dimensions in the presence of a constant background (gauge) field. Such background fields are a generic presence in…