Related papers: Generalized gradient approximation for solids and …
The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In…
Formulas are derived for the average level density of deformed, or transition, Gaussian orthogonal random matrix ensembles. After some general considerations about Gaussian ensembles we derive formulas for the average level density for (i)…
Global sensitivity analysis of complex numerical simulators is often limited by the small number of model evaluations that can be afforded. In such settings, surrogate models built from a limited set of simulations can substantially reduce…
The gradient discretisation method (GDM) is a generic framework designed recently, as a discretise in spatial space, to partial differential equations. This paper aims to use the GDM to establish a first general error estimate for numerical…
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this…
What is the best representation for doing euclidean geometry on computers? These notes from a SIGGRAPH 2019 short course entitled "Geometric algebra for computer graphics" introduce projective geometric algebra (PGA) as a modern framework…
The linearisation of a second-order formulation of the conformal Einstein field equations (CEFEs) in Generalised Harmonic Gauge (GHG), with trace-free matter is derived. The linearised equations are obtained for a general background and…
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…
Using the Moore--Penrose pseudoinverse, this work generalizes the gradient approximation technique called centred simplex gradient to allow sample sets containing any number of points. This approximation technique is called the…
A local optimization method based on Bayesian Gaussian Processes is developed and applied to atomic structures. The method is applied to a variety of systems including molecules, clusters, bulk materials, and molecules at surfaces. The…
A modified narrow-width approximation that allows for O(Gamma/M)-accurate predictions for resonant particle decay with similar intermediate masses is proposed and applied to MSSM processes to demonstrate its importance for searches for…
In this paper, we generalize proximal methods that were originally designed for convex optimization on normed vector space to non-convex pose graph optimization (PGO) on special Euclidean groups, and show that our proposed generalized…
We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This non-empirical functional shows good accuracy for a broad palette of…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
In this paper, we present a series of techniques to describe General Relativity using Geometric Algebra (GA). We emphasize the physical interpretation of quantities and provide a step-by-step guide for performing calculations. In doing so,…
Motivated by approximation Bayesian computation using mean-field variational approximation and the computation of equilibrium in multi-species systems with cross-interaction, this paper investigates the composite geodesically convex…
Efficient numeric algorithm is the key for accurate evaluation of density of states (DOS) in band theory. Gilat-Raubenheimer (GR) method proposed in 1966 is an efficient linear extrapolation method which was limited in specific lattices.…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a dependence on the density gradient and Laplacian. In principle, that…
Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes…