نتایج جستجو برای: dft methods

تعداد نتایج: 1891061  

2005
Muhammad Imadur Rahman Suvra Sekhar Das Frank H.P. Fitzek Ramjee Prasad

The basic receive space diversity combining methods, i.e. Maximum Ratio Combining (MRC), Equal Gain Combining (EGC) and Selection Combining (SC), are studied in this work for Preand PostDFT combining wideband multi-carrier receivers. A common system model for both these schemes are devised. The outage and mean capacity and Frame Error Rate (FER) simulations show that Pre-DFT combining technique...

Journal: :Modelling and Simulation in Materials Science and Engineering 2021

Density functional theory (DFT) codes are commonly treated as a "black box" in high-throughput screening of materials, with users opting for the default values input parameters. Often, non-experts may not sufficiently consider effect these parameters on prediction quality. In this work, we attempt to identify robust set related smearing and tetrahedron methods that return numerically accurate e...

Journal: :npj computational materials 2022

Abstract For more than three decades, nearly free-electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in local density approximation to density-functional theory (DFT) indicated by angle-resolved photoemission (ARPES) experiments. Here, we systematically investigate this using first principles calculations for alkali and alkaline-earth D...

2013
Tommaso Torelli

We present an alternative method to address the challenge of positive identification of Chinese characters in dense text images. This method could be utilized as a front end interface to an Optical Character Recognition engine and in fact is applicable not only to Chinese, but to any language that utilizes ideograms or symbols whose distribution has a regular Cartesian arrangement. Keywords—Chi...

2009
J. E. Drut R. J. Furnstahl L. Platter

We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using orbital-based functionals, which generalize the conventional local-density-plus-gradients form. The orbitals satisfy single-particle equations with multiplicati...

Journal: :The journal of physical chemistry letters 2015
Min-Cheol Kim Hansol Park Suyeon Son Eunji Sim Kieron Burke

Density-corrected DFT is a method that cures several failures of self-consistent semilocal DFT calculations by using a more accurate density instead. A novel procedure employs the Hartree-Fock density to bonds that are more severely stretched than ever before. This substantially increases the range of accurate potential energy surfaces obtainable from semilocal DFT for many heteronuclear molecu...

2009
Bernd Bischl Uwe Ligges Claus Weihs

This article comments on a frequency estimator which was proposed by [6] and shows empirically that it exhibits a much larger mean squared error than a well known frequency estimator by [8]. It is demonstrated that by using a heuristical adjustment [2] the performance can be greatly improved. Furthermore, references to two modern techniques are given, which both nearly attain the Cramér-Rao bou...

Journal: :The journal of physical chemistry. A 2014
Alejandro J Garza Nuha A Wazzan Abdullah M Asiri Gustavo E Scuseria

The hyperpolarizabilities of five prototypical and four recently synthesized long-range charge-transfer (CT) organic compounds are calculated using short- and middle-range (SR and MR) hybrid functionals. These results are compared with data from MP2 and other DFT methods including GGAs, global hybrids, long-range corrected functionals (LC-DFT), and optimally tuned LC-DFT. Although it is commonl...

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