نتایج جستجو برای: محاسبه های dft

تعداد نتایج: 513852  

زهرا عزیزی ستار ارشدی محدثه بلبل امیری,

برای یافتن حسگرهای حساس مناسب برای مولکول خردل (MU) که یکی از عوامل تاول‌زا می ‌باشد، در این پژوهش رفتار جذب مولکول خردل بر روی سطح خارجی نانولوله‌ های آلومینیوم ـ نیترید زیگزاگ (4،0)، (5،0) و (6،0) با استفاده از روش نظریه‌ ی تابعی دانسیته(DFT) مورد مطالعه قرار گرفت. بهینه‌ سازی ساختاری در سطح نظری**311-6/...

ژورنال: :international journal of new chemistry 0

electrical sensitivity of a boron nitride nanotube (bnnt)  was examined toward c2h5oh molecules by using density functional theory (dft)  calculations . it was founding that the adsorption energy(ead) of ethanol on the  pristine  nanotubes  is about -51.5 kj / mol, but when  the nanotube has been doped  with si and al atoms , the adsorption  and recovery time changed and the sensitivity of nano...

Journal: :Journal of chemical theory and computation 2016
Hyung-Kyu Lim Hankyul Lee Hyungjun Kim

Among various models that incorporate solvation effects into first-principles-based electronic structure theory such as density functional theory (DFT), the average solvent electrostatic potential/molecular dynamics (ASEP/MD) method is particularly advantageous. This method explicitly includes the nature of complicated solvent structures that is absent in implicit solvation methods. Because the...

2002
BRADLEY W. DICKINSON

A method is presented for computing an orthonormal set of eigenvectors for the discrete Fourier transform (DFT). The technique is based on a detailed analysis of the eigenstructure of a special matrix which commutes with the DFT. It is also shown how fractional powers of the DFT can be efficiently computed, and possible applications to multiplexing and transform coding are suggested. T

Journal: :CoRR 2017
Ricardo M. Campello de Souza Hélio Magalhães de Oliveira Renato J. Cintra

The eigenstructure of the discrete Fourier transform (DFT) is examined and new systematic procedures to generate eigenvectors of the unitary DFT are proposed. DFT eigenvectors are suggested as user signatures for data communication over the real adder channel (RAC). The proposed multiuser communication system over the 2-user RAC is detailed.

2016
Xiaoke Liu Samuel Asirvatham G. Glenn Kabell

Introduction It has previously been reported that patients with an implantable cardioverter-defibrillator (ICD) may have a slightly higher defibrillation threshold (DFT) in an upright position compared to a supine position. However, the significance of this and the potential impact on clinical practice remains unclear. We report a case of defibrillation failure caused by an increase in DFT in t...

Journal: :IEEE Trans. Signal Processing 2000
Yuan-Pei Lin See-May Phoong

Recently, discrete Fourier transform (DFT)-based discrete multitone modulation (DMT) systems have been widely applied to various applications. In this paper, we study a broader class of DMT systems using more general unitary matrices instead of DFT matrices. For this class, we will show how to design the optimal DMT systems over frequency-selective channels with colored noise. In addition, asym...

Journal: :Annual review of physical chemistry 2010
Roi Baer Ester Livshits Ulrike Salzner

We review density functional theory (DFT) within the Kohn-Sham (KS) and the generalized KS (GKS) frameworks from a theoretical perspective for both time-independent and time-dependent problems. We focus on the use of range-separated hybrids within a GKS approach as a practical remedy for dealing with the deleterious long-range self-repulsion plaguing many approximate implementations of DFT. Thi...

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...

2017
Nicolas Bélanger-Desmarais Christian Reber

A gold(I) complex with a triphenylphosphine and a monodentate N,N-dimethyldithiocarbamate ligand was synthesized and characterized by Raman spectroscopy and single crystal X-ray diffraction. DFT calculations (Gaussian 09, PBE1PBE/Lanl2dz) were undertaken for a single complex in the gas-phase. The DFT-optimized structure is in good agreement with the crystal structure and the DFT-calculated Rama...

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