We present an extension of reverse engineered Kohn-Sham potentials from a density matrix renormalization group calculation towards the construction functional theory via deep learning. Instead applying machine learning to energy itself, we apply these techniques potentials. To this end develop scheme train neural network represent mapping local densities Finally, use up-scale simulation larger ...

In this article, we investigate the linear precoder based on the maximization of the minimum Euclidean distance between two received data vectors. This new precoding matrix is expressed as the product of a power allocation matrix and an input-shaping matrix. The input-shaping matrix is selected as a normalized discrete Fourier transform-matrix, and the optimal power allocation depends on the ch...

Problem statement: In order to bring speech into the mainstream of business process an efficient digital signal processor is necessary. The Fast Fourier Transform (FFT) and the butter fly structure symmetry will enable the harwaring easier. With the DSP and software proposed, togetherly established by means of a system, named here as “Speech Abiding System (SAS)”, a software agent, which involv...

Orbital-free density-functional theory (OF-DFT) with modern kinetic-energy density functionals (KEDFs) is a linear scaling technique that accurately describes nearly-free-electron-like (main group) metals. In an attempt towards extending OF-DFT to transition metals, here we consider whether OF-DFT can be used effectively to study Ag, a metal with a localized d shell. OF-DFT has two approximatio...

New tin (IV) complexes of empirical formula, [Cl2 Me2 Sn(H2 L)1-3], where ((H2 L)1-3: Methyl-2- {[1-methyl-2-(2-hydroxy-3-methoxyphenyl)methylidynenitrilo]ethyl}amino-1-cyclopentenedithiocarboxylate [H2cd3OMesalMeen], Methyl-2-{[1-methyl-2-(2-hydroxy-4-methoxyphenyl)methylidynenitrilo]ethyl}amino-1-cyclopentenedithiocar-boxylate, [H2 cd4OMesalMeen], Methyl-2-{[1-methyl-2-(2-hydroxy-5-methoxyphe...

The DFT can be reduced from exponential time with the Fast Fourier Transform algorithm. Fast Fourier Transform (FFT) One wonders if the DFT can be computed faster: Does another computational procedure an algorithm exist that can compute the same quantity, but more e ciently. We could seek methods that reduce the constant of proportionality, but do not change the DFT's complexity O ( N ) . Here,...

Abstract To improve the parameter estimation performance of damped real-value sinusoid in noise, a novel algorithm with high accuracy and computational efficiency is proposed that combines characteristics good anti-interference, small computation frequency-domain methods, time-domain methods. First, Discrete Fourier Transform (DFT) two-point spectrum interpolation methods are used to noise immu...

A benchmark set of 25 rotational constants measured in the gas phase for nine molecules (termed ROT25) was compiled from available experimental data. The medium-sized molecules with 18-35 atoms cover common (bio)organic structure motifs including hydrogen bonding and flexible side chains. They were each considered in a single conformation. The experimental B0 values were back-corrected to refer...

We present a comprehensive methodology to enable addition of van der Waals (vdW) corrections machine learning (ML) atomistic force fields. Using Gaussian approximation potential (GAP) [Bart\'ok et al., Phys. Rev. Lett. 104, 136403 (2010)] as baseline, we accurately learn local model atomic polarizabilities based on Hirshfeld volume partitioning the charge density [Tkatchenko and Scheffler, 102,...