We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with training data generated from Kohn–Sham density functional theory (DFT) using Gauss spectral quadrature method, within which calculate energies, atomic forces, stresses. verify accuracy formalism by comparing predicted properties carbon recent DFT results...

We study the accuracy of Kohn–Sham density functional theory (DFT) for warm- and hot-dense matter (WDM HDM). Specifically, considering a wide range systems, we perform accurate ab initio molecular dynamics simulations with temperature-independent local/semilocal functionals to determine equations state at compression ratios 3x–7x temperatures near 1 MK. find very good agreement path integral Monte Carlo benchmarks, while having significantly smaller error bars smoother data, demonstrating...

We present a Δ-machine learning model for obtaining Kohn-Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ machine-learned force field (MLFF) scheme based on the kernel method to capture difference between and DFT energies/forces. implement this in context of on-the-fly molecular dynamics simulations study its accuracy, performance, sensitivity parameters representative systems. find that formalism not only improves Thomas-Fermi-von...

M-SPARC is a Matlab code for performing ab initio Kohn–Sham Density Functional Theory simulations. Version 2.0.0 of the software further extends its capability to include relativistic effects, dispersion interactions, and advanced semilocal/nonlocal exchange–correlation functionals. These features significantly increase fidelity first principles calculations that can be performed using M-SPARC.

All-solid-state lithium ion batteries are considered to be one of the best candidates for next generation due high safety and energy density, but there is still a severe challenge seeking high-performance solid electrolytes with ionic conductivity. Most importantly, huge resistance at electrode/electrolyte interface limits their applications. In this work, we investigate an in situ building method electrolyte, which constructs composite electrolyte on cathode by UV-curing reduces interfacial...

Abstract A new type of modified catalyst was prepared by a silver ammonia‐assisted precipitation method through custom‐built electrochemical reactor, and the catalytic degradation azo dye methyl orange studied under synergistic effect visible light. The optimum doping ratio for loading graphene oxide (GO) is 1.0 %. Under conditions, rate Ag 3 PO 4 /GO/NiFe 2 O to 97.56 % when light reaction time 50 min. After three cycles, 94.47 Through free radical capture experiment, it known that...

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop representation any function of the finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling time to solution associated linear systems be highly competitive with fast Fourier transform scheme while not imposing restrictions on boundary conditions. implement this both unscreened...

Based on sensor VIIRS, this article establishes a nonlinear split-window model suitable for calculating vegetation reflectivity of the mid-infrared channel M12 VIIRS. The is based algorithm and idea using two channels to invert one channel. Analysis shows that uncertainty caused by various error sources only 0.82%, so it believed This uses calculate multiple research sites in China its surrounding areas VIIRS image. dense are relatively stable within small range, while low-sparse large have...

In this work, we employ hybrid and generalized gradient approximation (GGA) level density functional theory (DFT) calculations to investigate the convergence of surface properties band structure rutile titania (TiO$_2$) nanoparticles with particle size. The energies structures are calculated for cuboidal particles minimum dimension ranging from 3.7 \r{A} (24 atoms) 10.3 (384 using a highly-parallel real-space DFT code enable larger than typically practical. We deconvolute geometric...

Carbonate reservoirs are characterized of fractures, vugs and cavities. These have a large attribution to reserves oil gas. And the fractures provide effective paths for fluids flow in reservoir. Triple porosity model is an conceptual method capturing rock matrix, micro-fractures connecting them. However, these always non-homogeneous. Macro cannot be handled with continuum their low density high conductivity. In this approach, triple implemented characterize micro fractures. To capture...

ABSTRACT Fluorinated organic–inorganic hybrid coatings with interpenetrating network for corrosion protection of tinplate were prepared by hydrolysis and condensation reaction tetraethoxysilane 3‐methacryloxypropyltrimethoxysilane, followed radical polymerization trimethylolpropane triacrylate dodecafluoroheptyl methacrylate. The highly crosslinked organic was developed attached to the inorganic moieties through covalent Si–C bonds. characterized scanning electron microscope, water contact...

We investigate the source of error in Thomas-Fermi-von Weizsäcker (TFW) density functional relative to Kohn-Sham theory (DFT). In particular, through numerical studies on a range materials, for variety crystal structures subject strain and atomic displacements, we find that while ground state electron TFW orbital-free DFT is close density, corresponding energy deviates significantly from value. show these differences are consequence poor representation linear response within approximation...

Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need compute increasing numbers of partially occupied states. We present a matrix method for at high temperatures that eliminates entirely, thus reducing cost such significantly. Specifically, we develop real-space expressions electron density, electronic free energy, Hellmann-Feynman forces, and stress tensor in terms an...

The hydrophobic surfaces of carbon-based substrates lead to a huge interface impedance in aqueous rechargeable zinc ion batteries (ZIBs). Herein, we try regulate the morphology and investigate effects polar groups on substrate surface. With treated substrate, cyclic rate performances MnO2 electrodes are improved by ∼42.5% 97 mA h g-1.

The shape stability of the reaction interface for reactive flow in a layered porous medium is studied. This done using complete linearized analysis setting free boundary model this phenomenon. spectrum problem obtained general case, and it compared with that homogeneous media two typical cases.

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop representation any function of the finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling time to solution associated linear systems be highly competitive with fast Fourier transform scheme, while not imposing restrictions on boundary conditions. implement this both unscreened...