Related papers: Accessible computational materials design with hig…
We introduce a particle-based simulation method for granular material in interactive frame rates. We divide the simulation into two decoupled steps. In the first step, a relatively small number of particles is accurately simulated with a…
Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis, drug delivery, etc. Given the large and rapidly increasing…
The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential, and the GLLB-SC potential. More recently, generalized…
Like other engineering disciplines, software engineering should also have principles to guide the construction of sustainable computer applications. Tangible properties include a) unlimited scalability, b) maximal reproducibility, and c)…
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…
Engineers widely use Gaussian process regression framework to construct surrogate models aimed to replace computationally expensive physical models while exploring design space. Thanks to Gaussian process properties we can use both samples…
The band gap is an important parameter of semiconductor materials that influences several functional properties, in particular optical properties. However, a fast and reliable first-principles prediction of band gaps remains a challenging…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…
Erasure codes are an integral part of many distributed storage systems aimed at Big Data, since they provide high fault-tolerance for low overheads. However, traditional erasure codes are inefficient on reading stored data in degraded…
This paper provides an accurate theoretical defect energy database for pure and Bi-containing III-V (III-V:Bi) materials and investigates efficient methods for high-throughput defect calculations based on corrections of results obtained…
Investigating uncertainties in computer simulations can be prohibitive in terms of computational costs, since the simulator needs to be run over a large number of input values. Building an emulator, i.e. a statistical surrogate model of the…
The permeability of complex porous materials can be obtained via direct flow simulation, which provides the most accurate results, but is very computationally expensive. In particular, the simulation convergence time scales poorly as…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
In brittle fracture applications, failure paths, regions where the failure occurs and damage statistics, are some of the key quantities of interest (QoI). High-fidelity models for brittle failure that accurately predict these QoI exist but…
We present a plane wave implementation of the G0W0 approximation within the projector augmented wave method code GPAW. The computed band gaps of ten bulk semiconductors and insulators deviate on average by 0.2 eV (~ 5 %) from the…
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…
Proving threshold theorems for fault-tolerant quantum computation is a burdensome endeavor with many moving parts that come together in relatively formulaic but lengthy ways. It is difficult and rare to combine elements from multiple papers…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
In this work, we have proposed a data-driven screening framework combining the interpretable machine learning with high-throughput calculations to identify a series of metal oxides that exhibit both high-temperature tolerance and high power…