Littérature scientifique sur le sujet « Electronic Structure Calculations - Computational Methods »
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Articles de revues sur le sujet "Electronic Structure Calculations - Computational Methods"
Wang, Lin-Wang. « Novel Computational Methods for Nanostructure Electronic Structure Calculations ». Annual Review of Physical Chemistry 61, no 1 (mars 2010) : 19–39. http://dx.doi.org/10.1146/annurev.physchem.012809.103344.
Texte intégralZhang, Xin, Jinwei Zhu, Zaiwen Wen et Aihui Zhou. « Gradient Type Optimization Methods For Electronic Structure Calculations ». SIAM Journal on Scientific Computing 36, no 3 (janvier 2014) : C265—C289. http://dx.doi.org/10.1137/130932934.
Texte intégralRichie, D. A., P. von Allmen, K. Hess et Richard M. Martin. « Electronic Structure Calculations Using An Adaptive Wavelet Basis ». VLSI Design 8, no 1-4 (1 janvier 1998) : 159–63. http://dx.doi.org/10.1155/1998/62853.
Texte intégralBarettin, D., S. Madsen, B. Lassen et M. Willatzen. « Computational Methods for Electromechanical Fields in Self-Assembled Quantum Dots ». Communications in Computational Physics 11, no 3 (mars 2012) : 797–830. http://dx.doi.org/10.4208/cicp.111110.110411a.
Texte intégralZeng, Xiongzhi, Wei Hu, Xiao Zheng, Jin Zhao, Zhenyu Li et Jinlong Yang. « Computational characterization of nanosystems ». Chinese Journal of Chemical Physics 35, no 1 (février 2022) : 1–15. http://dx.doi.org/10.1063/1674-0068/cjcp2111233.
Texte intégralBligaard, Thomas, Martin P. Andersson, Karsten W. Jacobsen, Hans L. Skriver, Claus H. Christensen et Jens K. Nørskov. « Electronic-Structure-Based Design of Ordered Alloys ». MRS Bulletin 31, no 12 (décembre 2006) : 986–90. http://dx.doi.org/10.1557/mrs2006.225.
Texte intégralPototschnig, Johann V., Kenneth G. Dyall, Lucas Visscher et 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.
Texte intégralStöhr, Martin, Troy Van Voorhis et 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.
Texte intégralBreczko, T., V. Barkaline et J. Tamuliene. « INVESTIGATION OF GEOMETRIC AND ELECTRONIC STRUCTURES OF HEUSLER ALLOYS : CUBIC AND TETRAGONAL LATTICES ». EPH - International Journal of Applied Science 6, no 1 (27 mars 2020) : 1–5. http://dx.doi.org/10.53555/eijas.v6i1.102.
Texte intégralFujiki, Ryo, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano et Norio Yoshida. « Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models ». J 4, no 4 (10 décembre 2021) : 849–64. http://dx.doi.org/10.3390/j4040058.
Texte intégralThèses sur le sujet "Electronic Structure Calculations - Computational Methods"
Mak, Lora. « Computational approaches to protein structure and function : from 'Ab Initio' electronic structure calculations to 3D molecular structure description and comparison ». Thesis, University of East Anglia, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.443086.
Texte intégralGorelov, Vitaly. « Quantum Monte Carlo methods for electronic structure calculations : application to hydrogen at extreme conditions ». Thesis, université Paris-Saclay, 2020. http://www.theses.fr/2020UPASF002.
Texte intégralThe hydrogen metallization problem posed almost 80 years ago, was named as the third open question in physics of the XXI century. Indeed, due to its lightness and reactivity, experimental information on high pressure hydrogen is limited and extremely difficult to obtain. Therefore, the development of accurate methods to guide experiments is essential. In this thesis, we focus on studying the electronic structure, including excited state phenomena, using quantum Monte Carlo (QMC) techniques. In particular, we develop a new method of computing energy gaps accompanied by an accurate treatment of the finite simulation cell error. We formally relate finite size error to the dielectric constant of the material. Before studying hydrogen, the new method is tested on crystalline silicon and carbon diamond, systems for which experimental information on the gap is available. Although finite-size corrected gap values for carbon and silicon are larger than the experimental ones, our results demonstrate that the bias due to the finite size supercell can be corrected for, so precise values in the thermodynamic limit can be obtained for small supercells without need for numerical extrapolation. As hydrogen is a very light material, the nuclear quantum effects are important. An accurate capturing of nuclear effects can be done within the Coupled Electron Ion Monte Carlo (CEIMC) method, a QMC-based first-principles simulation method. We use the results of CEIMC to discuss the thermal renormalization of electronic properties. We introduce a formal way of treating the electronic gap and band structure at a finite temperature within the adiabatic approximation and discuss the approximations that have to be made. We propose as well a novel way of renormalizing the optical properties at low temperature, which will be an improvement upon the commonly used semiclassical approximation. Finally, we apply all the methodological development of this thesis to study the metallization of solid and liquid hydrogen. We find that for ideal crystalline molecular hydrogen the QMC gap is in agreement with previous GW calculations. Treating nuclear zero point effects cause a large reduction in the gap (2 eV). Determining the crystalline structure of solid hydrogen is still an open problem. Depending on the structure, the fundamental indirect gap closes between 380 and 530 GPa for ideal crystals and 330–380 GPa for quantum crystals, which depends less on the crystalline symmetry. Beyond this pressure, the system enters into a bad metal phase where the density of states at the Fermi level increases with pressure up to 450–500 GPa when the direct gap closes. Our work partially supports the interpretation of recent experiments in high pressure hydrogen. However, the scenario where solid hydrogen metallization is accompanied by the structural change, for example, a molecular dissociation, can not be disproved. We also explore the possibility to use a multideterminant representation of excited states to model neutral excitations and compute the conductivity via the Kubo formula. We applied this methodology to ideal crystalline hydrogen and limited to the variational Monte Carlo level of the theory. For liquid hydrogen, the main finding is that the gap closure is continuous and coincides with the molecular dissociation transition. We were able to benchmark density functional theory (DFT) functionals based on the QMC density of states. When using the QMC renormalized Kohn-Sham eigenvalues to compute optical properties within the Kubo-Greenwood theory, we found that previously calculated theoretical optical absorption has a shift towards lower energies
Richard, Ryan. « Increasing the computational efficiency of ab initio methods with generalized many-body expansions ». The Ohio State University, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=osu1385570237.
Texte intégralLaury, Marie L. « Accurate and Reliable Prediction of Energetic and Spectroscopic Properties Via Electronic Structure Methods ». Thesis, University of North Texas, 2013. https://digital.library.unt.edu/ark:/67531/metadc500071/.
Texte intégralRajapakshe, Senanayake Asha. « ELECTRONIC STRUCTURE AND BONDING FACTORS OF TRANSITION METAL - PENTADIENYL AND (FLUOROALKYL)PHOSPHINE COMPLEXES : PHOTOELECTRON SPECTROSCOPY AND COMPUTATIONAL METHODS ». Diss., Tucson, Arizona : University of Arizona, 2005. http://etd.library.arizona.edu/etd/GetFileServlet?file=file:///data1/pdf/etd/azu%5Fetd%5F1220%5F1%5Fm.pdf&type=application/pdf.
Texte intégralBecker, Caroline [Verfasser], et Rainer [Akademischer Betreuer] Böckmann. « Development of computational methods for the prediction of protein structure, protein binding, and mutational effects using free energy calculations / Caroline Becker. Gutachter : Rainer Böckmann ». Erlangen : Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), 2014. http://d-nb.info/1054331456/34.
Texte intégralDugan, Nazim. « Quantum Monte Carlo Methods For Fermionic Systems : Beyond The Fixed-node Approximation ». Phd thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/12612256/index.pdf.
Texte intégralFlores, Livas José. « Computational and experimental studies of sp3-materials at high pressure ». Thesis, Lyon 1, 2012. http://www.theses.fr/2012LYO10127.
Texte intégralWe present experimental and theoretical studies of sp3 materials, alkaline-earth-metal (AEM) disilicides, disilane (Si2H6) and carbon at high pressure. First, we study the AEM disilicides and in particular the case of a layered phase of BaSi2 which has an hexagonal structure with sp3 bonding of the silicon atoms. This electronic environment leads to a natural corrugated Si-sheets. Extensive ab initio calculations based on DFT guided the experimental research and permit explain how electronic and phonon properties are strongly affected by changes in the buckling of the silicon plans. We demonstrate experimentally and theoretically an enhancement of superconducting transition temperatures from 6 to 8.9 K when silicon planes flatten out in this structure. Second, we investigated the crystal phases of disilane at the megabar range of pressure. A novel metallic phase of disilane is proposed by using crystal structure prediction methods. The calculated transition temperatures yielding a superconducting Tc of around 20 K at 100 GPa and decreasing to 13 K at 220 GPa. These values are significantly smaller than previously predicted Tc’s and put serious drawbacks in the possibility of high-Tc superconductivity based on silicon-hydrogen systems. Third, we studied the sp3-carbon structures at high pressure through a systematic structure search. We found a new allotrope of carbon with Cmmm symmetry which we refer to as Z-carbon. This phase is predicted to be more stable than graphite for pressures above 10 GPa and is formed by sp3-bonds. Experimental and simulated XRD, Raman spectra suggest the existence of Z-carbon in micro-domains of graphite under pressure
Cankurtaran, Burak O. « Linear-scaling techniques for first principles calculations of stationary and dynamic systems ». Thesis, Curtin University, 2010. http://hdl.handle.net/20.500.11937/24.
Texte intégralLópez, Ríos Pablo. « Backflow and pairing wave function for quantum Monte Carlo methods ». Thesis, University of Cambridge, 2016. https://www.repository.cam.ac.uk/handle/1810/288882.
Texte intégralLivres sur le sujet "Electronic Structure Calculations - Computational Methods"
Royal Society of Chemistry. Faraday Division., dir. Molecular electronic structure calculations : Methods and applications. London : Royal Society of Chemistry, 1985.
Trouver le texte intégral1950-, Wilson S., dir. Methods in computational chemistry. New York : Plenum, 1992.
Trouver le texte intégral1950-, Wilson S., dir. Methods in computational chemistry. New York : Plenum, 1988.
Trouver le texte intégral1950-, Wilson S., dir. Methods in computational chemistry. New York : Plenum, 1992.
Trouver le texte intégral1950-, Wilson S., dir. Methods in computational chemistry. New York : Plenum Press, 1987.
Trouver le texte intégralAlkauskas, Audrius. Advanced calculations for defects in materials : Electronic structure methods. Weinheim : Wiley-VCH, 2011.
Trouver le texte intégralAEleen, Frisch, et Gaussian Inc, dir. Exploring chemistry with electronic structure methods. 2e éd. Pittsburgh, PA : Gaussian, Inc., 1996.
Trouver le texte intégralComputational methods for large systems : Electronic structure approaches for biotechnology and nanotechnology. Hoboken, N.J : Wiley, 2011.
Trouver le texte intégral1938-, Kumar Vijay, Andersen O. K, Mookerjee Abhijit 1946- et Working Group on "Disordered Alloys" (1992 : ICTP, Trieste, Italy), dir. Lectures on Methods of electronic structure calculations : Proceedings of the Miniworkshop on "Methods of Electronic Structure Calculations" and Working Group on "Disordered Alloys" : ICTP, Trieste, Italy, 10 August-4 September 1992. Singapore : World Scientific, 1994.
Trouver le texte intégralOlle, Eriksson, Andersson Per, Delin Anna, Grechnyev Oleksiy, Alouani Mebarek et SpringerLink (Online service), dir. Full-Potential Electronic Structure Method : Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory. Berlin, Heidelberg : Springer-Verlag Berlin Heidelberg, 2010.
Trouver le texte intégralChapitres de livres sur le sujet "Electronic Structure Calculations - Computational Methods"
Fattebert, Jean-Luc. « Finite Difference Methods in Electronic Structure Calculations ». Dans Encyclopedia of Applied and Computational Mathematics, 521–27. Berlin, Heidelberg : Springer Berlin Heidelberg, 2015. http://dx.doi.org/10.1007/978-3-540-70529-1_249.
Texte intégralTemmerman, W. M., Z. Szotek, H. Winter et G. Y. Guo. « Computational Methods in Electronic Structure Calculations of Complex Solids ». Dans Supercomputational Science, 287–317. Boston, MA : Springer US, 1990. http://dx.doi.org/10.1007/978-1-4684-5820-6_23.
Texte intégralKohn, Scott, John Weare, M. Elizabeth Ong et Scott Baden. « Software Abstractions and Computational Issues in Parallel Structured Adaptive Mesh Methods for Electronic Structure Calculations ». Dans Structured Adaptive Mesh Refinement (SAMR) Grid Methods, 75–95. New York, NY : Springer New York, 2000. http://dx.doi.org/10.1007/978-1-4612-1252-2_5.
Texte intégralRubensson, Emanuel H., Elias Rudberg et Pawel Salek. « Methods for Hartree-Fock and Density Functional Theory Electronic Structure Calculations with Linearly Scaling Processor Time and Memory Usage ». Dans Challenges and Advances in Computational Chemistry and Physics, 263–300. Dordrecht : Springer Netherlands, 2011. http://dx.doi.org/10.1007/978-90-481-2853-2_12.
Texte intégralSchulz, Hannes, et Andreas Görling. « Toward a Comprehensive Treatment of Temperature in Electronic Structure Calculations : Non-zero-Temperature Hartree-Fock and Exact-Exchange Kohn-Sham Methods ». Dans Lecture Notes in Computational Science and Engineering, 87–121. Cham : Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-04912-0_4.
Texte intégralGrant, Ian P. « Relativistic Atomic Structure Calculations ». Dans Methods in Computational Chemistry, 1–71. Boston, MA : Springer US, 1988. http://dx.doi.org/10.1007/978-1-4613-0711-2_1.
Texte intégralWilson, Stephen. « Relativistic Molecular Structure Calculations ». Dans Methods in Computational Chemistry, 73–108. Boston, MA : Springer US, 1988. http://dx.doi.org/10.1007/978-1-4613-0711-2_2.
Texte intégralPyykkö, Pekka. « Semiempirical Relativistic Molecular Structure Calculations ». Dans Methods in Computational Chemistry, 137–226. Boston, MA : Springer US, 1988. http://dx.doi.org/10.1007/978-1-4613-0711-2_4.
Texte intégralGötz, Andreas W. « Overview of Electronic Structure Methods ». Dans Electronic Structure Calculations on Graphics Processing Units, 39–66. Chichester, UK : John Wiley & Sons, Ltd, 2016. http://dx.doi.org/10.1002/9781118670712.ch3.
Texte intégralKais, S., et R. Bleil. « Dimensional Renormalization For Electronic Structure Calculations ». Dans New Methods in Quantum Theory, 55–70. Dordrecht : Springer Netherlands, 1996. http://dx.doi.org/10.1007/978-94-009-0227-5_3.
Texte intégralActes de conférences sur le sujet "Electronic Structure Calculations - Computational Methods"
Wang, Lin-Wang, George Maroulis et Theodore E. Simos. « Linear Scaling Electronic Structure Calculations for Nanosystems with Tens of Thousands of Atoms ». Dans COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING : Advances in Computational Science : Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008). AIP, 2009. http://dx.doi.org/10.1063/1.3225401.
Texte intégralGuo, Qiong, Osama R. Bilal et Mahmoud I. Hussein. « A Fast Method for Electronic Band Structure Calculations ». Dans ASME 2011 International Mechanical Engineering Congress and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/imece2011-65681.
Texte intégralManohar, Prashant Uday, Sourav Pal, George Maroulis et Theodore E. Simos. « Constrained Variational Response to Fock-Space Multi-Reference Coupled-Cluster Theory : Formulation for Excited-State Electronic Structure Calculations and Some Pilot Applications ». Dans Computational Methods in Science and Engineering. AIP, 2007. http://dx.doi.org/10.1063/1.2827017.
Texte intégralImachi, Hiroto, Seiya Yokoyama, Takami Kaji, Yukiya Abe, Tomofumi Tada et Takeo Hoshi. « One-hundred-nm-scale electronic structure and transport calculations of organic polymers on the K computer ». Dans INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2016 (ICCMSE 2016). Author(s), 2016. http://dx.doi.org/10.1063/1.4968636.
Texte intégralUğur, Şule, et Ahmet İyigör. « Calculations of structural, elastic, electronic, magnetic and phonon properties of FeNiMnAl by the first principles ». Dans INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2014 (ICCMSE 2014). AIP Publishing LLC, 2014. http://dx.doi.org/10.1063/1.4897712.
Texte intégralTeramae, Hiroyuki, et Yuriko Aoki. « Ab initio electronic structure calculation of polymononucleotide, a model of B-type DNA ». Dans INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE 2018). Author(s), 2018. http://dx.doi.org/10.1063/1.5079055.
Texte intégralTeramae, Hiroyuki, et Yuriko Aoki. « An attempt at ab initio crystal orbital calculation of electronic structure of B-type model-DNA ». Dans PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017). Author(s), 2017. http://dx.doi.org/10.1063/1.5012302.
Texte intégralNascimento, Letícia A., Érica C. M. Nascimento et João B. L. Martins. « Análise da estrutura eletrônica da tacrina e do neurotransmissor acetilcolina. » Dans VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020150.
Texte intégralGutman, Ivan. « TOPOLOGICAL INDICES – WHY AND HOW ». Dans 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac,, 2021. http://dx.doi.org/10.46793/iccbi21.039g.
Texte intégralTsuchida, E. « Practical Boundary Conditions for Electronic Structure Calculations ». Dans 15th World Congress on Computational Mechanics (WCCM-XV) and 8th Asian Pacific Congress on Computational Mechanics (APCOM-VIII). CIMNE, 2022. http://dx.doi.org/10.23967/wccm-apcom.2022.092.
Texte intégralRapports d'organisations sur le sujet "Electronic Structure Calculations - Computational Methods"
Langhoff, P. W., J. A. Boatz, R. J. Hinde et J. A. Sheehy. Atomic Spectral Methods for Molecular Electronic Structure Calculations. Fort Belvoir, VA : Defense Technical Information Center, juin 2004. http://dx.doi.org/10.21236/ada429238.
Texte intégralEMBODIED CARBON CALCULATION AND ASSESSMENT FOR STEEL STRUCTURE PROJECT. The Hong Kong Institute of Steel Construction, août 2022. http://dx.doi.org/10.18057/icass2020.p.299.
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