Related papers: Restoring the density-gradient expansion for excha…
Earlier tests show that the Tao-Perdew-Staroverov-Scuseria (TPSS) nonempirical meta-generalized gradient approximation (meta-GGA) for the exchange-correlation energy yields more accurate surface energies than the local spin density (LSD)…
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…
We present an approach for accurate calculation of exchange energy and total energy for excited states using time independent density functional formalism. This is done by inclusion of gradient correction into the excited state exchange…
Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…
The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof (PBE) functional systematically overestimates lattice…
We introduce a class of variational states to describe quantum many-body systems. This class generalizes matrix product states which underly the density-matrix renormalization group approach by combining them with weighted graph states.…
A novel surface correction method is proposed for bond based peridynamics which ensures energy consistency with a classical reference body for general affine deformations. This method is validated for simple geometries and then applied to a…
The adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation series has been recently shown to have a large coupling-strength expansion in terms of functionals of the Hartree-Fock density with a clear…
In the present work, we consider weakly-singular integral equations arising from linear second-order strongly-elliptic PDE systems with constant coefficients, including, e.g., linear elasticity. We introduce a general framework for optimal…
We consider the variational formulation of the electric field integral equation on a Lipschitz polyhedral surface $\Gamma$. We study the Galerkin boundary element discretisations based on the lowest-order Raviart-Thomas surface elements on…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…
The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…
Inducing-point-based sparse variational Gaussian processes have become the standard workhorse for scaling up GP models. Recent advances show that these methods can be improved by introducing a diagonal scaling matrix to the conditional…
The incremental aggregated gradient algorithm is popular in network optimization and machine learning research. However, the current convergence results require the objective function to be strongly convex. And the existing convergence…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
Convenient variational formula for collective diffusion of many particles adsorbed at lattices of arbitrary geometry is formulated. The approach allows to find the expressions for the diffusion coefficient for any value of the system's…
We propose a PDE-ODE model for tissue regeneration, obtained by parabolic upscaling from kinetic transport equations written for the mesoscopic densities of mesenchymal stem cells and chondrocytes which evolve in an artificial scaffold…
Recovering pressure fields from image velocimetry measurements has two general strategies: i) directly integrating the pressure gradients from the momentum equation and ii) solving or enforcing the pressure Poisson equation (divergence of…
A method of adapting smoothed particle hydrodynamics (SPH) with periodic boundary conditions for use with the special purpose device GRAPE is presented. GRAPE (GRAvity PipE) solves the Poisson and force equations for an N-body system by…