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ab initio methods

Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods

Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods

... fundamental issues in the description of Mott insulators by standard density functional theory (DFT) approaches, such as local-spin density approximation (LDA) or the gener- alized gradient approximation (GGA). On the ...

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Spectroscopic Analysis, Electronic, Optical and Thermodynamical Properties of 2 amino 5 fluorobenzonitrile by Ab Initio Methods

Spectroscopic Analysis, Electronic, Optical and Thermodynamical Properties of 2 amino 5 fluorobenzonitrile by Ab Initio Methods

... The GAUSSIAN 09W program is used for predicted the quantum computational calculations of 2A5FBN with the original version with three parameter functional by way of applying Ab initio B3LYP method in ...

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Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods

Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods

... The SCF method and extensions to it are mathematically and physically considerably more complicated than the one- electron methods already discussed. Thus, one normally does not perform such calculations with ...

9

Ab initio and DFT Studies of Be(BH4)2

Ab initio and DFT Studies of Be(BH4)2

... From Table 4, we observe that the position of band in IR and Raman spectra which we obtained by using Ab initio methods at B3LYP/6-311++G(d,p) level have very near values. This is primarily due to ...

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Ab initio study on the magnetostructural properties of MnAs

Ab initio study on the magnetostructural properties of MnAs

... The magnetic and structural properties of MnAs are studied with ab initio methods and by mapping total energies onto a Heisenberg model. The stability of the different phases is found to depend ...

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Variationnal Calculation of the Doubly (nl) 21Lp Excited States of He-Like Ions Via the Screening Constant by Unit Nuclear Charge Formalism

Variationnal Calculation of the Doubly (nl) 21Lp Excited States of He-Like Ions Via the Screening Constant by Unit Nuclear Charge Formalism

... various ab initio results for the doubly np 2 , nd 2 and nf 2 excited states of the He-like ions (Z= 2-10), justify the validity of the present variationnal procedure of the Screening Constant by Unit ...

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Ab initio Structure Prediction Methods for Battery Materials103-118

Ab initio Structure Prediction Methods for Battery Materials103-118

... One can extract the diffusion coefficient D T ( ) from the gradient of the MSD, given a well- converged MD trajectory such that the MSD is a linear function of time. Here, the slope of the line of best fit gives the ...

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Molecular structure of 1,2-bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the gas, liquid, and solid phases : Unusual conformational changes between phases

Molecular structure of 1,2-bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the gas, liquid, and solid phases : Unusual conformational changes between phases

... tert-butyltetrachlorodisilane 2 returned a transoid conformation by both GED and ab initio methods. Both of these systems displayed evidence of steric crowding, with larger than average bond angles ...

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Ab initio Quantum Chemistry Methods for Modeling Molecular Excited States Beyond Configuration Interaction Singles

Ab initio Quantum Chemistry Methods for Modeling Molecular Excited States Beyond Configuration Interaction Singles

... Using all of the background above, over the past few years our research group has been working to develop our own post-CIS excited state methods, introduced in Chapter 2. Given that CIS states are strongly coupled ...

146

Ab initio derivation of model energy density functionals

Ab initio derivation of model energy density functionals

... Computing large molecules or heavy nuclei from first principles is not only great fun but also one of the biggest challenges in the contemporary science. Such mesoscopic systems are too large for direct solutions and too ...

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Exchange coupling in CaMnO3and LaMnO3 : an ab initio study

Exchange coupling in CaMnO3and LaMnO3 : an ab initio study

... w ith o th e r rep o rte d values from ab in itio or m odel H am ilto n ian m eth od s. Fig. 4.9 a t th e end of C h a p te r 4, which su m m arises th e resu lts of th e C l calcu lation s, can be reg ard ed as ...

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Ab initio dynamical exchange interactions in frustrated antiferromagnets

Ab initio dynamical exchange interactions in frustrated antiferromagnets

... (Received 1 February 2017; revised manuscript received 24 May 2017; published 9 August 2017) The ultrafast response to an optical pulse excitation of the spin-spin exchange interaction in transition metal ...

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Extracting DNA words based on the sequence features: non-uniform distribution and integrity

Extracting DNA words based on the sequence features: non-uniform distribution and integrity

... Carpena et al. [11] have shown the importance of the distribution in the identification of words. In their work, a clustering coefficient was used to denote the distribution of words. In addition, the semantic meanings ...

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1 Studies of Halogen Bonding Induced by

1 Studies of Halogen Bonding Induced by

... potential values of SF 5 -substituted iodobenzenes, ab initio molecular orbital calculations of.. 161[r] ...

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Deuterium adsorption on Multi Carbon Nano-cone (MNCx, X=2-7) including BN Nano-cone: A model for D2 storage

Deuterium adsorption on Multi Carbon Nano-cone (MNCx, X=2-7) including BN Nano-cone: A model for D2 storage

... and ç for the atoms of Multi Nano-cone (MNC x, X=2- 7) including BN doping in the 4-31G, 6-31G, 6- 31G*, 6-31+G* level of theory and B3LYP and HF methods. We can obtain the interesting results from the NMR charts. ...

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Vibrational spectra and assignment of 3 (2 Nitrophenoxy) phthalonitrile by Ab initio Hartree Fock and Density Functional Methods

Vibrational spectra and assignment of 3 (2 Nitrophenoxy) phthalonitrile by Ab initio Hartree Fock and Density Functional Methods

... This work deals with a theoretical study of the molecular structure of 3-(2-Nitrophenoxy) phthalonitrile. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities in scattering activities was ...

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Modeling surface motion effects in N2 dissociation on W(110): Ab Initio Molecular Dynamics Calculations and Generalized Langevin Oscillator Model

Modeling surface motion effects in N2 dissociation on W(110): Ab Initio Molecular Dynamics Calculations and Generalized Langevin Oscillator Model

... two methods that allow to model such e↵ects, namely the ab initio molecular dynamics (AIMD) method and the generalized Langevin oscillator (GLO) model, using the dissociation of N 2 on W(110) as a ...

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Computational Studies of Vibration Spectra and Thermodynamic Properties of Metformin Using HF, DFT Methods

Computational Studies of Vibration Spectra and Thermodynamic Properties of Metformin Using HF, DFT Methods

... the ab - initio Hatree –Fock (HF) and Density Function Theory (DFT) methods, the theoretical vibrational frequencies and geometry parameters like bond lengths, bond angles etc have been calculated ...

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Multifractality of ab initio wave functions in doped semiconductors

Multifractality of ab initio wave functions in doped semiconductors

... In Refs. [1,2] we have shown how a combination of modern linear-scaling DFT, together with a subsequent use of large, effective tight-binding Hamiltonians, allows to compute multifractal wave functions yielding the ...

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