scholarly journals Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods

2013 ◽  
Vol 139 (1) ◽  
pp. 014109 ◽  
Author(s):  
Filipe Vasconcelos ◽  
Gilles A. de Wijs ◽  
Remco W. A. Havenith ◽  
Martijn Marsman ◽  
Georg Kresse
2016 ◽  
Vol 3 (1) ◽  
pp. 1-16
Author(s):  
J. Laman ◽  
◽  
A. Srivastava ◽  
A. Schokker
Keyword(s):  

2014 ◽  
Vol 51 (4) ◽  
pp. 454-465
Author(s):  
Lu-Ming Shen ◽  
Huiping Jing

Let \documentclass{aastex} \usepackage{amsbsy} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{bm} \usepackage{mathrsfs} \usepackage{pifont} \usepackage{stmaryrd} \usepackage{textcomp} \usepackage{upgreek} \usepackage{portland,xspace} \usepackage{amsmath,amsxtra} \usepackage{bbm} \pagestyle{empty} \DeclareMathSizes{10}{9}{7}{6} \begin{document} $$\mathbb{F}_q ((X^{ - 1} ))$$ \end{document} denote the formal field of all formal Laurent series x = Σ n=ν∞anX−n in an indeterminate X, with coefficients an lying in a given finite field \documentclass{aastex} \usepackage{amsbsy} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{bm} \usepackage{mathrsfs} \usepackage{pifont} \usepackage{stmaryrd} \usepackage{textcomp} \usepackage{upgreek} \usepackage{portland,xspace} \usepackage{amsmath,amsxtra} \usepackage{bbm} \pagestyle{empty} \DeclareMathSizes{10}{9}{7}{6} \begin{document} $$\mathbb{F}_q$$ \end{document}. For any \documentclass{aastex} \usepackage{amsbsy} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{bm} \usepackage{mathrsfs} \usepackage{pifont} \usepackage{stmaryrd} \usepackage{textcomp} \usepackage{upgreek} \usepackage{portland,xspace} \usepackage{amsmath,amsxtra} \usepackage{bbm} \pagestyle{empty} \DeclareMathSizes{10}{9}{7}{6} \begin{document} $$\beta \in \mathbb{F}_q ((X^{ - 1} ))$$ \end{document} with deg β > 1, it is known that for almost all \documentclass{aastex} \usepackage{amsbsy} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{bm} \usepackage{mathrsfs} \usepackage{pifont} \usepackage{stmaryrd} \usepackage{textcomp} \usepackage{upgreek} \usepackage{portland,xspace} \usepackage{amsmath,amsxtra} \usepackage{bbm} \pagestyle{empty} \DeclareMathSizes{10}{9}{7}{6} \begin{document} $$x \in \mathbb{F}_q ((X^{ - 1} ))$$ \end{document} (with respect to the Haar measure), x is β-normal. In this paper, we show the inverse direction, i.e., for any x, for almost all \documentclass{aastex} \usepackage{amsbsy} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{bm} \usepackage{mathrsfs} \usepackage{pifont} \usepackage{stmaryrd} \usepackage{textcomp} \usepackage{upgreek} \usepackage{portland,xspace} \usepackage{amsmath,amsxtra} \usepackage{bbm} \pagestyle{empty} \DeclareMathSizes{10}{9}{7}{6} \begin{document} $$\beta \in \mathbb{F}_q ((X^{ - 1} ))$$ \end{document}, x is β-normal.


2019 ◽  
Author(s):  
Elvar Jónsson ◽  
Asmus Ougaard Dohn ◽  
Hannes Jonsson

This work describes a general energy functional formulation of a polarizable embedding QM/MM scheme, as well as an implementation where a real-space Grid-based Projector Augmented Wave (GPAW) DFT method is coupled with a potential function for H<sub>2</sub>O based on a Single Center Multipole Expansion (SCME) of the electrostatics, including anisotropic dipole and quadrupole polarizability.


Author(s):  
G. Suresh Singh ◽  
P. K. Prasobha

Let $K$ be any finite field. For any prime $p$, the $p$-adic valuation map is given by $\psi_{p}:K/\{0\} \to \R^+\bigcup\{0\}$ is given by $\psi_{p}(r) = n$ where $r = p^n \frac{a}{b}$, where $p,a,b$ are relatively prime. The field $K$ together with a valuation is called valued field. Also, any field $K$ has the trivial valuation determined by $\psi{(K)} = \{0,1\}$. Through out the paper K represents $\Z_q$. In this paper, we construct the graph corresponding to the valuation map called the valued field graph, denoted by $VFG_{p}(\Z_{q})$ whose vertex set is $\{v_0,v_1,v_2,\ldots, v_{q-1}\}$ where two vertices $v_i$ and $v_j$ are adjacent if $\psi_{p}(i) = j$ or $\psi_{p}(j) = i$. Here, we tried to characterize the valued field graph in $\Z_q$. Also we analyse various graph theoretical parameters such as diameter, independence number etc.


2010 ◽  
Vol 59 (10) ◽  
pp. 1392-1401 ◽  
Author(s):  
Xiaofeng Liao ◽  
Fei Chen ◽  
Kwok-wo Wong

2013 ◽  
Vol 28 (10) ◽  
pp. 1537-1547 ◽  
Author(s):  
J.B. Lima ◽  
E.A.O. Lima ◽  
F. Madeiro

2021 ◽  
pp. 147592172110053
Author(s):  
Qian Ji ◽  
Li Jian-Bin ◽  
Liu Fan-Rui ◽  
Zhou Jian-Ting ◽  
Wang Xu

The seven-wire strands are the crucial components of prestressed structures, though their performance inevitably degrades with the passage of time. The ultrasonic guided wave methods have been intensely studied, owing to its tremendous potential for full-scale applications, among the existing nondestructive testing methods, for evaluating the stress status of strands. We have employed the theoretical and finite element methods to solve the dispersion curve of single wire and steel strands under various boundary conditions. Thereafter, the singular value decomposition was adopted to work with the simulated and experimental signals for extracting a feature vector that carries valuable stress status information. The effectiveness of the vector was verified by analyzing the relationship between the vector and the stress level. The vector was also used as an input to establish a support vector regression model. The accuracy of the model has been discussed for different sample sizes. The results show that the fundamental mode dispersion curve offset on the high-frequency part and cut-off frequency increases as the boundary constraints enhance. Simulated and experimental results have demonstrated the effectiveness and potential of the proposed support vector regression method for evaluating the stress level in the strands. This method performs well even at low stress levels and the reliability can be enhanced by adding more samples.


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