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Relevant bibliographies by topics / Electronic Structure Calculations - Computational Methods

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Academic literature on the topic 'Electronic Structure Calculations - Computational Methods'

Author: Grafiati

Published: 7 September 2023

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Journal articles on the topic "Electronic Structure Calculations - Computational Methods"

1

Wang, Lin-Wang. "Novel Computational Methods for Nanostructure Electronic Structure Calculations." Annual Review of Physical Chemistry 61, no. 1 (2010): 19–39. http://dx.doi.org/10.1146/annurev.physchem.012809.103344.

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2

Zhang, Xin, Jinwei Zhu, Zaiwen Wen, and Aihui Zhou. "Gradient Type Optimization Methods For Electronic Structure Calculations." SIAM Journal on Scientific Computing 36, no. 3 (2014): C265—C289. http://dx.doi.org/10.1137/130932934.

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3

Richie, D. A., P. von Allmen, K. Hess, and Richard M. Martin. "Electronic Structure Calculations Using An Adaptive Wavelet Basis." VLSI Design 8, no. 1-4 (1998): 159–63. http://dx.doi.org/10.1155/1998/62853.

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The use of a wavelet basis can lead to efficient methods for performing ab initio electronic structure calculations of inherently localized structures. In this work wavelets are used to construct an adaptive basis which is optimized dynamically throughout the calculation. The computational effort of such a method should scale linearly with the number of basis functions. The adaptive basis is tested for the case of bulk Si using only a local s-pseudopotential.

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4

Barettin, D., S. Madsen, B. Lassen, and M. Willatzen. "Computational Methods for Electromechanical Fields in Self-Assembled Quantum Dots." Communications in Computational Physics 11, no. 3 (2012): 797–830. http://dx.doi.org/10.4208/cicp.111110.110411a.

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AbstractA detailed comparison of continuum and valence force field strain calculations in quantum-dot structures is presented with particular emphasis to boundary conditions, their implementation in the finite-element method, and associated implications for electronic states. The first part of this work provides the equation framework for the elastic continuum model including piezoelectric effects in crystal structures as well as detailing the Keating model equations used in the atomistic valence force field calculations. Given the variety of possible structure shapes, a choice of pyramidal, s

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5

Zeng, Xiongzhi, Wei Hu, Xiao Zheng, Jin Zhao, Zhenyu Li, and Jinlong Yang. "Computational characterization of nanosystems." Chinese Journal of Chemical Physics 35, no. 1 (2022): 1–15. http://dx.doi.org/10.1063/1674-0068/cjcp2111233.

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Nanosystems play an important role in many applications. Due to their complexity, it is challenging to accurately characterize their structure and properties. An important means to reach such a goal is computational simulation, which is grounded on ab initio electronic structure calculations. Low scaling and accurate electronic-structure algorithms have been developed in recent years. Especially, the efficiency of hybrid density functional calculations for periodic systems has been significantly improved. With electronic structure information, simulation methods can be developed to directly ob

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6

Bligaard, Thomas, Martin P. Andersson, Karsten W. Jacobsen, Hans L. Skriver, Claus H. Christensen, and Jens K. Nørskov. "Electronic-Structure-Based Design of Ordered Alloys." MRS Bulletin 31, no. 12 (2006): 986–90. http://dx.doi.org/10.1557/mrs2006.225.

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AbstractWe describe some recent advances in the methodology of using electronic structure calculations for materials design. The methods have been developed for the design of ordered metallic alloys and metal alloy catalysts, but the considerations we present are relevant for the atomic-scale computational design of other materials as well. A central problem is how to treat the huge number of compounds that can be envisioned by varying the concentrations and the number of the elements involved. We discuss various strategies for approaching this problem and show how one strategy has led to the

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7

Pototschnig, Johann V., Kenneth G. Dyall, Lucas Visscher, and André Severo Pereira Gomes. "Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations." Physical Chemistry Chemical Physics 23, no. 39 (2021): 22330–43. http://dx.doi.org/10.1039/d1cp03701c.

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Potential energy curves for the YbF obtained by relativistic electronic structure methods are presented. Due to the difficulties of describing this system separate computations for open and closed f-shells were necessary.

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8

Stöhr, Martin, Troy Van Voorhis, and Alexandre Tkatchenko. "Theory and practice of modeling van der Waals interactions in electronic-structure calculations." Chemical Society Reviews 48, no. 15 (2019): 4118–54. http://dx.doi.org/10.1039/c9cs00060g.

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Opening the black box of van der Waals-inclusive electronic structure calculations: a tutorial-style introduction to van der Waals dispersion interactions, state-of-the-art methods in computational modeling and complementary experimental techniques.

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9

Breczko, T., V. Barkaline, and J. Tamuliene. "INVESTIGATION OF GEOMETRIC AND ELECTRONIC STRUCTURES OF HEUSLER ALLOYS: CUBIC AND TETRAGONAL LATTICES." EPH - International Journal of Applied Science 6, no. 1 (2020): 1–5. http://dx.doi.org/10.53555/eijas.v6i1.102.

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Ni2MnGa and Co2MnGa compounds were investigated by using state-of-the-art computational ab-initio methods. The total energy calculations for the cubic and the tetrahedral structures, band structure together with suspensibility investigations were performed. The results of our investigations exhibited the dependence of magnetic properties of the compounds on their geometrical structure. The influence of Co and Ni on the magnetic properties of the compounds was disclosed, too.

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10

Fujiki, Ryo, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano, and Norio Yoshida. "Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models." J 4, no. 4 (2021): 849–64. http://dx.doi.org/10.3390/j4040058.

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The protonation/deprotonation reaction is one of the most fundamental processes in solutions and biological systems. Compounds with dissociative functional groups change their charge states by protonation/deprotonation. This change not only significantly alters the physical properties of a compound itself, but also has a profound effect on the surrounding molecules. In this paper, we review our recent developments of the methods for predicting the Ka, the equilibrium constant for protonation reactions or acid dissociation reactions. The pKa, which is a logarithm of Ka, is proportional to the r

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