Dispersion Correction for Helmholtz in 1D with Piecewise Constant Wavenumber

2020 ◽  
pp. 359-366
Author(s):  
Pierre-Henri Cocquet ◽  
Martin J. Gander ◽  
Xueshuang Xiang
Keyword(s):  
Dispersion Correction ◽  
Piecewise Constant

Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

2019 ◽  
Author(s):  
Golokesh Santra ◽  
Nitai Sylvetsky ◽  
Gershom Martin
Keyword(s):  
Substantial Improvement ◽  
Viable Alternative ◽  
Mean Absolute Deviation ◽  
Dispersion Correction ◽  
Training Set ◽  
Weighted Mean ◽  
Absolute Deviation ◽  
Hybrid Functionals ◽  
Scaling Algorithms

We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed wB97M(2) empirical double hybrid (with 16 empirical parameters) has the lowest WTMAD2 (weighted mean absolute deviation over GMTKN55) ever reported at 2.19 kcal/mol. However, our xrevDSD-PBEP86-D4 functional reaches a statistically equivalent WTMAD2=2.22 kcal/mol, using just a handful of empirical parameters, and the xrevDOD-PBEP86-D4 functional reaches 2.25 kcal/mol with just opposite-spin MP2 correlation, making it amenable to reduced-scaling algorithms. In general, the D4 empirical dispersion correction is clearly superior to D3BJ. If one eschews dispersion corrections of any kind, noDispSD-SCAN offers a viable alternative. Parametrization over the entire GMTKN55 dataset yields substantial improvement over the small training set previously employed in the DSD papers.

Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

2019 ◽  
Author(s):  
Golokesh Santra ◽  
Nitai Sylvetsky ◽  
Gershom Martin
Keyword(s):  
Substantial Improvement ◽  
Viable Alternative ◽  
Mean Absolute Deviation ◽  
Dispersion Correction ◽  
Training Set ◽  
Weighted Mean ◽  
Absolute Deviation ◽  
Hybrid Functionals ◽  
Scaling Algorithms

We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed wB97M(2) empirical double hybrid (with 16 empirical parameters) has the lowest WTMAD2 (weighted mean absolute deviation over GMTKN55) ever reported at 2.19 kcal/mol. However, our xrevDSD-PBEP86-D4 functional reaches a statistically equivalent WTMAD2=2.22 kcal/mol, using just a handful of empirical parameters, and the xrevDOD-PBEP86-D4 functional reaches 2.25 kcal/mol with just opposite-spin MP2 correlation, making it amenable to reduced-scaling algorithms. In general, the D4 empirical dispersion correction is clearly superior to D3BJ. If one eschews dispersion corrections of any kind, noDispSD-SCAN offers a viable alternative. Parametrization over the entire GMTKN55 dataset yields substantial improvement over the small training set previously employed in the DSD papers.

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

2019 ◽  
Author(s):  
Minho Kim ◽  
won june kim ◽  
Tim Gould ◽  
Eok Kyun Lee ◽  
Sébastien Lebègue ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Electrode Materials ◽  
Full Range ◽  
Van Der Waals ◽  
Dft Method ◽  
Dispersion Correction ◽  
Computational Overhead ◽  
System A ◽  
Battery Design

<p>Materials design increasingly relies on first-principles calculations for screening important candidates and for understanding quantum mechanisms. Density functional theory (DFT) is by far the most popular first-principles approach due to its efficiency and accuracy. However, to accurately predict structures and thermodynamics, DFT must be paired with a van der Waals (vdW) dispersion correction. Therefore, such corrections have been the subject of intense scrutiny in recent years. Despite significant successes in organic molecules, no existing model can adequately cover the full range of common materials, from metals to ionic solids, hampering the applications of DFT for modern problems such as battery design. Here, we introduce a universally optimized vdW-corrected DFT method that demonstrates an unbiased reliability for predicting molecular, layered, ionic, metallic, and hybrid materials without incurring a large computational overhead. We use our method to accurately predict the intercalation potentials of layered electrode materials of a Li-ion battery system – a problem for which the existing state-of-the-art methods fail. Thus, we envisage broad use of our method in the design of chemo-physical processes of new materials.</p>

Dispersion Correction for Split-Hopkinson Pressure Bar Data

1988 ◽  
Author(s):  
L. E. Malvern ◽  
D. A. Jenkins ◽  
E. Jerome ◽  
J. C. Gong
Keyword(s):  
Split Hopkinson Pressure Bar ◽  
Dispersion Correction ◽  
Hopkinson Pressure Bar ◽  
Split Hopkinson ◽  
Pressure Bar

Application of the piecewise constant method in nonlinear dynamics of drill string

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Jialin Tian ◽  
Jie Wang ◽  
Yi Zhou ◽  
Lin Yang ◽  
Changyue Fan ◽  
...  
Keyword(s):  
Nonlinear Dynamics ◽  
Dynamic Model ◽  
Dynamic Characteristics ◽  
Drill String ◽  
Vibration Velocity ◽  
Kutta Method ◽  
Time Step ◽  
Piecewise Constant ◽  
Runge Kutta Method ◽  
Runge Kutta

Abstract Aiming at the current development of drilling technology and the deepening of oil and gas exploration, we focus on better studying the nonlinear dynamic characteristics of the drill string under complex working conditions and knowing the real movement of the drill string during drilling. This paper firstly combines the actual situation of the well to establish the dynamic model of the horizontal drill string, and analyzes the dynamic characteristics, giving the expression of the force of each part of the model. Secondly, it introduces the piecewise constant method (simply known as PT method), and gives the solution equation. Then according to the basic parameters, the axial vibration displacement and vibration velocity at the test points are solved by the PT method and the Runge–Kutta method, respectively, and the phase diagram, the Poincare map, and the spectrogram are obtained. The results obtained by the two methods are compared and analyzed. Finally, the relevant experimental tests are carried out. It shows that the results of the dynamic model of the horizontal drill string are basically consistent with the results obtained by the actual test, which verifies the validity of the dynamic model and the correctness of the calculated results. When solving the drill string nonlinear dynamics, the results of the PT method is closer to the theoretical solution than that of the Runge–Kutta method with the same order and time step. And the PT method is better than the Runge–Kutta method with the same order in smoothness and continuity in solving the drill string nonlinear dynamics.

Sign in / Sign up

Export Citation Format

Share Document