نتایج جستجو برای: dft calculations

تعداد نتایج: 123189  

2014
Yunkai Zhou James R. Chelikowsky Yousef Saad

The Kohn-Sham equation in first-principles density functional theory (DFT) calculations is a nonlinear eigenvalue problem. Solving the nonlinear eigenproblem is usually the most expensive part in DFT calculations. Sparse iterative diagonalization methods that compute explicit eigenvectors can quickly become prohibitive for large scale problems. The Chebyshevfiltered subspace iteration (CheFSI) ...

Hamideh Shahzad

In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed. The calculations were carried out using the HF and DFT method and in the base series 6-31G *. Natural Transplantation Orbital (NBO), hybrid capacity for bindings and is obtained. The ratio of the internal electrons, V...

Journal: :Physical Chemistry Chemical Physics 2013

Journal: :Zeitschrift für anorganische und allgemeine Chemie 2022

1,2,3- Tricyanoferrocene and 1,3-dibromo-2,4,5-tricyanoferrocene have been synthesized via metallation usage of dimethylmalononitrile (DMMN) as cyanating agent. They are the first compounds where three nitrile functions could be introduced into ferrocene sceleton. Further studies on electrophilic cyanation lithiated haloferrocenes [Fe(C5HmX4-mLi)(C5H5)] (X=Cl, Br; m=0–3) show formation complex ...

Journal: :Journal of Physics: Conference Series 2008

2015
Pablo Rivero Víctor Manuel García-Suárez David Pereñiguez Kainen Utt Yurong Yang Laurent Bellaiche Kyungwha Park Jaime Ferrer Salvador Barraza-Lopez

We present in this article a pseudopotential (PP) database for DFT calculations in the context of the SIESTA code [1-3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program) are provided for 20 chemical elements for LDA and GGA exchange-correlation potentials. Our data represents a validated database of PPs for SIESTA DFT calculations. Extensive transferability...

1999
Michalis Velegrakis George E. Froudakis Stavros C. Farantos

A laser vaporisation source and a time-of-flight mass spectrometer are used for the production and detection of TiArn Ž . clusters. Parallel, density functional theory DFT calculations assist in extracting the structures of the first members of the series. The mass spectrum is dominated by one intense line of TiAr , for which the DFT calculations predict a regular 6 octahedron. q 1999 Elsevier ...

2000
C. Stampfl C. G. Van de Walle J. Pollmann

We perform first-principles density-functional calculations to investigate the electronic and atomic structure and formation energies of native defects and selected impurities ~O, Si, and Mg! in InN. For p-type material, the nitrogen vacancy has the lowest formation energy. In n-type material all defect formation energies are high. We discuss the effect of the band-gap underestimate in density ...

نمودار تعداد نتایج جستجو در هر سال

با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید