Ab initio
Towards New Horizons in Ab Initio Nuclear Structure Theory
... years. Ab initio nuclear theory, in particular, is swiftly moving towards a systematic theory of nuclear properties for stable and exotic nuclei solidly rooted in ...in ab initio nuclear ...
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Ab initio electronic properties of dual phosphorus monolayers in silicon
... The description of experimental devices is a thorny problem involving the trade-off between describing quan- tum systems with enough rigour and yet taking sufficient account of the disorder inherent to manufacturing pro- ...
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Ab initio study of intrinsic profiles of liquid metals and their reflectivity
... by partitioning the simulation cell equally across the xy plane. After computing the minimal surface that passes through these pivots we locate the atom closest to this surface and include it as a new pivot. Further ...
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Vibrational Spectroscopic Studies and Ab Initio Calculations of 3-Nitroacetanilide
... A complete vibrational spectrum analysis of 3-Nitroacetanilide is performed. The wavenumbers are calculated on the basis of ab initio theory using Hartree-Fock/6-31G* basis set. The predicted infrared ...
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Vibrational Spectra of Aniline in Gas Phase: An Ab-Initio Study
... The entire calculations are performed at HF/6-31G(d) and Density functional Theory B3LYP/ 6-31G(d).All calculation in the present work were carried out in the Department of Physics, Paliwal Degree College Shikohabad on a ...
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Ab Initio and Density Functional Theory (DFT) Study on Clonazepam
... by ab initio Restricted Hartree Fock (RHF) and Density Functional Theory (DFT) methods with complete relaxation in the potential energy surface using the 6-31G (d,p) basis ...FTIR; Ab Initio; ...
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The metal insulator transition in doped semiconductors : an ab initio approach
... In this Thesis we study the Anderson metal-insulator transition starting from an atomistically correct ab initio description of a doped semiconductor. In particular, we use density functional theory to ...
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Silicon and Germanium Nanostructures for Photovoltaic Applications: Ab Initio Results
... on ab-initio approaches, is now available in the literature (see for example ...the ab-initio Density Functional Theory (DFT) approach in the correct evalua- tion of the excitation ...
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Tailoring magnetoresistance at the atomic level: An ab initio study
... (Received 15 September 2011; revised manuscript received 16 December 2011; published 5 January 2012) The possibility of manipulating the tunneling magnetoresistance (TMR) of antiferromagnetic nanostructures is predicted ...
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Ab initio Structure Prediction Methods for Battery Materials103-118
... by predicting novel materials, both in stand- alone theoretical calculations and in tandem with experiments. In this review, we describe a materials discovery framework based on density functional theory (DFT) to predict ...
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Ab Initio Electronic Structure Calculations For High-K Dielectrics
... The computer programs used for ab initio simulations are provided by Professor Jerry Whitten in Chemistry Department of NC State University. Figure 4.1 shows the programs and procedures for the ...
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Ab initio phonon dispersions of wurtzite AlN, GaN, and InN
... of ab initio calculations is needed. In this paper, we present an ab initio study of the phonon dispersions and the density of states for wurtzite AlN, GaN, and InN using state-of-the-art ...
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Ab initio calculation of the biasdependent transport properties of Mn12 molecules
... tonian calculations do not fully take into account the effects of molecule-metal interfaces and of the device geometry which can have a significant effect on the transport proper- ties. Therefore ab initio ...
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Ab initio transport across bismuth selenide surface barriers
... topological surface states by means of large-scale ab initio transport simulations. Our results demonstrate the suppression of perfect backscattering, while all other scattering processes, which do not ...
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Ab initio modeling of small proteins by iterative TASSER simulations
... We tested the folding performance of I-TASSER on small proteins. To avoid contamination with homologous pro- teins, any template with > 20% sequence identity to the target sequence was removed from our template ...
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Structure and dynamics of liquid Zn: an analysis of ab-initio simulations
... These complexities pose therefore the requirement of a highly accurate description of the interactions present in the system in order to carry out a theoretical study of the properties of liquid Zn (l-Zn). Such ...
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Advanced Concepts in ab-initio Simulations of Materials (Psi-k2)
... D) Challenges for Specific Materials While the previous topics are relevant for practically all materials, a large number of challenges exist which are relevant for specific application fields. For alloys and complex ...
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Ab initio derivation of model energy density functionals
... through ab initio derivations in nuclei, one may be able to evaluate relative merits of using the zero-range higher-order [53], finite-range regularized [54], three-body or four-body [55], or ...
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Ab initio modelling of two dimensional semiconductors
... Numerically exact QMC was abandoned in Chapter 4, were we sought to de- scribe the excited state properties of atoms, molecules, and solids in a truly ab initio manner, by direct Monte Carlo solution of the ...
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Collective rotation from ab initio theory
... moments, which is the dominant contribution for the orbital dipole terms [circles in Fig. 11 (third row)]. Then, for a K = 1/2 band, there are two relevant intrinsic matrix elements, where the second of these, or cross ...
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