Relevant bibliographies by topics / First-principles molecular dynamics calculations

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'First-principles molecular dynamics calculations'

Author: Grafiati
Published: 28 May 2022
Last updated: 31 July 2025

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Journal articles on the topic "First-principles molecular dynamics calculations"

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INAGAKI, Kouji. "First-Principles Molecular-Dynamics Calculations in Precision Engineering." Journal of the Japan Society for Precision Engineering 79, no. 9 (2013): 836–39. http://dx.doi.org/10.2493/jjspe.79.836.

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INAGAKI, Kouji. "First-Principles Molecular-Dynamics Calculations in Precision Engineering." Journal of the Japan Society for Precision Engineering 79, no. 10 (2013): 917–20. http://dx.doi.org/10.2493/jjspe.79.917.

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Tse, John S., Niall J. English, Ketao Yin, and T. Iitaka. "Thermal Conductivity of Solids from First-Principles Molecular Dynamics Calculations." Journal of Physical Chemistry C 122, no. 20 (2018): 10682–90. http://dx.doi.org/10.1021/acs.jpcc.8b00880.

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Sankey, Otto F., Gary B. Adams, Xudong Weng, et al. "First-principles electronic structure calculations with molecular dynamics made easy." Superlattices and Microstructures 10, no. 4 (1991): 407–14. http://dx.doi.org/10.1016/0749-6036(91)90300-g.

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Entel, P., R. Meyer, K. Kadau, H. C. Herper, and E. Hoffmann. "Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations." European Physical Journal B 5, no. 3 (1998): 379–88. http://dx.doi.org/10.1007/s100510050457.

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Mugnai, Martina, Gianni Cardini, and Vincenzo Schettino. "High pressure reactivity of propene by first principles molecular dynamics calculations." Journal of Chemical Physics 120, no. 11 (2004): 5327–33. http://dx.doi.org/10.1063/1.1647051.

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Yoshio, Satoshi, Kenji Adachi, and Momoji Kubo. "Cesium desorption mechanism in Cs0.33WO3 by first-principles molecular dynamics calculations." Journal of Applied Physics 126, no. 7 (2019): 073101. http://dx.doi.org/10.1063/1.5097416.

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Chibisov, Andrey N. "Phase Transformation in Titanium Nanoparticles from First Principles." Solid State Phenomena 213 (March 2014): 42–46. http://dx.doi.org/10.4028/www.scientific.net/ssp.213.42.

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We have used molecular dynamics and first-principles calculations to investigate the structure and agglomeration of Ti nanoparticles. The results indicate that Ti nanoclusters undergo a phase transition with a change of point group symmetry. In addition, we found that titanium nanocluster growth occurred along the [0001] direction.
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Uehara, K., M. Ishitobi, T. Oda, and Y. Hiwatari. "First-Principles Molecular Dynamics Calculation of Selenium Clusters." Molecular Simulation 18, no. 6 (1997): 385–94. http://dx.doi.org/10.1080/08927029708024132.

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Sot, Robert, and Jacek Piechota. "First Principles Study of Al(100) Twisted Interfaces." Solid State Phenomena 129 (November 2007): 131–36. http://dx.doi.org/10.4028/www.scientific.net/ssp.129.131.

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First principles density functional calculations have been performed for a number of Al(100) twisted interfaces with the purpose to investigate the most stable atomic structures. Orientation dependence of interface energy normalized to bulk is established and discussed. The obtained results can be used to model grain growth in molecular dynamics studies.
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Dissertations / Theses on the topic "First-principles molecular dynamics calculations"

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Asker, Christian. "Effects of disorder in metallic systems from First-Principles calculations." Doctoral thesis, Linköpings universitet, Teoretisk Fysik, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-53584.

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In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. These methods are compared with each other and with experimental results. One such method, the so-called Slater-Janak transition state method relies on the assumption that the single-particle eigenvalues within density-functional theory are linear functions of their
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Zheng, Lixin. "Properties of Liquid Water and Solvated Ions Based on First Principles Calculations." Diss., Temple University Libraries, 2018. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/527565.

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Physics<br>Ph.D.<br>Water is of essential importance for life on earth, yet the physics concerning its various anomalous properties has not been fully illuminated. This thesis is dedicated to the understanding of liquid water from aspects of microscopic structures, dynamics, electronic structures, X-ray absorption spectra, and proton transfer mechanism. This thesis use the computational simulation techniques including density functional theory (DFT), ab initio molecular dynamics (AIMD), and theoretical models for X-ray absorption spectra (XAS) to investigate the dynamics and electronic structu
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Ortiz, Carlos. "First Principles Calculations of Electron Transport and Structural Damage by Intense Irradiation." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-102376.

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Fujimura, Koji. "Theoretical Studies of Lithium-Ion Diffusion in LISICON-Type Solid Electrolytes." Master's thesis, 京都大学 (Kyoto University), 2013. http://hdl.handle.net/2433/180501.

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Souvatzis, Petros. "Electronic Structure and Lattice Dynamics of Elements and Compounds." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8198.

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Michelon, Mateus Fontana. "Transições de fase em ligas substitucionais e líquidos polimórficos através de simulações atomísticas." [s.n.], 2009. http://repositorio.unicamp.br/jspui/handle/REPOSIP/277258.

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Orientador: Alex Antonelli<br>Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb Wataghin<br>Made available in DSpace on 2018-08-14T11:09:53Z (GMT). No. of bitstreams: 1 Michelon_MateusFontana_D.pdf: 2538667 bytes, checksum: 7cf68d701030ed6e318c7312b4f25a03 (MD5) Previous issue date: 2009<br>Resumo: Um dos objetivos da simulação atomística na ciência dos materiais é calcular as propriedades de um material virtual e propor rotas para sua fabricação em laboratório. Uma das principais propriedades que o material deve apresentar antes de ser sintetizado é a estabilida
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Wang, Cheng-Zhang. "First principles linear response calculations of lattice dynamics." W&M ScholarWorks, 1995. https://scholarworks.wm.edu/etd/1539623874.

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First principles calculations, using the density-functional theory and particularly the local density approximation (LDA), have achieved remarkable success in studying the properties of solid state systems. Although the basic results of these calculations are the electronic structures (eigenvalues, eigenfunctions, etc.) and the total energy of ground state, many other related physical properties can be deduced from them by investigating their response under external perturbations. Using the linear response method with linearized-augmented-plane-wave (LAPW) basis, we have calculated lattice dyn
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Bekçioğlu-Neff, Gül [Verfasser]. "Proton Dynamics and Water Wires from First-Principles Calculations / Gül Bekçioğlu-Neff." Berlin : Freie Universität Berlin, 2017. http://d-nb.info/1123572232/34.

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Погребняк, Олександр Дмитрович, Александр Дмитриевич Погребняк, Oleksandr Dmytrovych Pohrebniak, V. Ivashchenko, and S. Veprek. "First-Principles Quantum Molecular Dynamics Study of TixZr1-xN(111)/SiNy Heterosrtructures." Thesis, Sumy State University, 2012. http://essuir.sumdu.edu.ua/handle/123456789/35184.

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Heterostructures with 1 monolayer of Si3N4-like Si2N3 interfacial layer between five monolayers thick B1-TixZr1-xN(111), x 1.0, 0.6, 0.4 and 0.0, slabs were investigated by means of first-principles quantum molecular dynamics and structure optimization procedure using the Quantum ESPRESSO code. Slabs consisting of stoichiometric TiN and ZrN and random, as well as segregated B1-TixZr1-xN(111) solutions were considered. The calculations of the B1-TixZr1-xN solid solutions as well as of the heterostructures showed that the pseudo-binary TiN-ZrN system exhibits a miscibility gap. The segregat
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Ledyastuti, Mia. "First Principles and Classical Molecular Dynamics of Oil-Quartz Interfacial Phenomena in Nanogeoscience." 京都大学 (Kyoto University), 2012. http://hdl.handle.net/2433/157547.

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Books on the topic "First-principles molecular dynamics calculations"

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service), SpringerLink (Online, ed. First Principles Modelling of Shape Memory Alloys: Molecular Dynamics Simulations. Springer Berlin Heidelberg, 2012.

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Billing, Gert D., ed. The Quantum Classical Theory. Oxford University Press, 2003. http://dx.doi.org/10.1093/oso/9780195146196.001.0001.

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Over a period of fifty years, the quantum-classical or semi-classical theories have been among the most popular for calculations of rates and cross sections for many dynamical processes: energy transfer, chemical reactions, photodissociation, surface dynamics, reactions in clusters and solutions, etc. These processes are important in the simulation of kinetics of processes in plasma chemistry, chemical reactors, chemical or gas lasers, atmospheric and interstellar chemistry, as well as various industrial processes. This book gives an overview of quantum-classical methods that are currently use
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Kastner, Oliver. First Principles Modelling of Shape Memory Alloys: Molecular Dynamics Simulations. Springer, 2012.

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Kastner, Oliver. First Principles Modelling of Shape Memory Alloys: Molecular Dynamics Simulations. Springer Berlin / Heidelberg, 2014.

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First Principles Modelling Of Shape Memory Alloys Molecular Dynamics Simulations. Springer, 2012.

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Henriksen, Niels E., and Flemming Y. Hansen. Theories of Molecular Reaction Dynamics. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.001.0001.

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This book deals with a central topic at the interface of chemistry and physics—the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of
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Milonni, Peter W. An Introduction to Quantum Optics and Quantum Fluctuations. Oxford University Press, 2019. http://dx.doi.org/10.1093/oso/9780199215614.001.0001.

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This book is an introduction to quantum optics for students who have studied electromagnetism and quantum mechanics at an advanced undergraduate or graduate level. It provides detailed expositions of theory with emphasis on general physical principles. Foundational topics in classical and quantum electrodynamics, including the semiclassical theory of atom-field interactions, the quantization of the electromagnetic field in dispersive and dissipative media, uncertainty relations, and spontaneous emission, are addressed in the first half of the book. The second half begins with a chapter on the
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Book chapters on the topic "First-principles molecular dynamics calculations"

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Massobrio, C., M. Celino, Y. Pouillon, and I. M. L. Billas. "7. From the Cluster to the Liquid: Ab-Initio Calculations on Realistic Systems Based on First-Principles Molecular Dynamics." In Computational Materials Science. Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-540-39915-5_7.

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Galli, G., and A. Pasquarello. "First-principles Molecular Dynamics." In Computer Simulation in Chemical Physics. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1679-4_8.

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Car, Roberto, Filippo Angelis, Paolo Giannozzi, and Nicola Marzari. "First-Principles Molecular Dynamics." In Handbook of Materials Modeling. Springer Netherlands, 2005. http://dx.doi.org/10.1007/1-4020-3286-2_5.

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Parrinello, Michele. "First-Principles Molecular Dynamics." In Modem Techniques in Computational Chemistry: MOTECC-91. Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3032-5_20.

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Parrinello, Michele. "First-Principles Molecular Dynamics." In Modern Techniques in Computational Chemistry: MOTECC™-90. Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-2219-8_14.

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Car, Roberto, Filippo de Angelis, Paolo Giannozzi, and Nicola Marzari. "First-Principles Molecular Dynamics." In Handbook of Materials Modeling. Springer Netherlands, 2005. http://dx.doi.org/10.1007/978-1-4020-3286-8_5.

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Uehara, K., M. Ishitobi, T. Oda, and Y. Hiwatari. "First-principle molecular dynamics calculation of selenium clusters." In Small Particles and Inorganic Clusters. Springer Berlin Heidelberg, 1997. http://dx.doi.org/10.1007/978-3-642-60854-4_112.

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Boero, Mauro, Assil Bouzid, Sebastien Le Roux, Burak Ozdamar, and Carlo Massobrio. "First-Principles Molecular Dynamics Methods: An Overview." In Molecular Dynamics Simulations of Disordered Materials. Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-15675-0_2.

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Kastner, Oliver. "The Method of Molecular Dynamics Simulations." In First Principles Modelling of Shape Memory Alloys. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-28619-3_2.

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Wentzcovitch, Renata M. "First Principles Molecular Dynamics with Variable Cell Shape." In The Kluwer International Series in Engineering and Computer Science. Springer US, 1996. http://dx.doi.org/10.1007/978-1-4613-0461-6_9.

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Conference papers on the topic "First-principles molecular dynamics calculations"

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Souza, Tayn� E. G., Let�cia C. dos Santos, and Caio R. Soares. "A Digital Scheduling Hub for Natural Gas Processing: a Petrobras Case-Study Using Rigorous Process Simulation." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.161139.

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To address the dynamic operational demands of the gas processing sector, which is continuously evolving due to gas market opening, increase in natural gas production, and the growing challenge of upstream-midstream integration in a competitive environment, this work presents the Integrated-Gas-Scheduling-System, IntegraGAS. The proposed methodology innovates by using first principles rigorous process simulation coupled with a scheduling tool for short/medium/long-term, enabling gas plants to swiftly adapt to varying operational conditions and meet the requirements of this new market. IntegraGA
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Esfarjani, Keivan, Gang Chen, and Asegun Henry. "First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity." In ASME/JSME 2011 8th Thermal Engineering Joint Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/ajtec2011-44339.

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Based on first-principles density-functional calculations, we have developed and tested a force-field for silicon, which can be used for molecular dynamics simulations and the calculation of its thermal properties. This force field uses the exact Taylor expansion of the total energy about the equilibrium positions up to 4th order. In this sense, it becomes systematically exact for small enough displacements, and can reproduce the thermodynamic properties of Si with high fidelity. Having the harmonic force constants, one can easily calculate the phonon spectrum of this system. The cubic force c
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Broido, D. A., Natalio Mingo, and Derek Stewart. "Phonon Thermal Transport in Bulk and Nanostructured Materials From First Principles." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-67049.

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Current theories of phonon thermal transport in nanomaterials are often based on highly parametrized approximations or on purely classical molecular dynamics calculations. We present a rigorous theoretical approach to accurately describe phonon thermal transport in bulk and nanostructured materials. This technique is based on Boltzmann and non-equilibrium Green’s function calculations of thermal transport, and employs ab-initio calculations of harmonic and anharmonic interatomic force constants using density functional perturbation theory. The approach has been applied to bulk semiconductors,
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Zhu, Lin, Jeong Ho You, and Jinghong Chen. "First-Principles Calculations and Molecular Dynamics Simulations on Effect of Hydrogen Impurity in Lead Titanate Films." In ASME 2016 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/imece2016-67796.

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Properties of ferroelectric films are highly influenced by inevitable defects, such as hydrogen impurity. This study is focused on theoretical and numerical studies to probe effects of hydrogen contamination on ferroelectric stability in PbTiO3 (PTO) films using the first-principles effective Hamiltonian. First-principles calculations are performed to determine the possible position, formation energy, and mobility of hydrogen impurity atom, and the calculated results are used as inputs to molecular dynamics (MD) simulations in a large system. The hydrogen atom is able to move along the polariz
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Fattakhov, Azat, and Dmitriy Bazhanov. "FIRST-PRINCIPLES STUDY OF THE PROCESS OF SEGREGATION OF NICKEL IMPURITIES IN THE STRUCTURE OF LSNT PEROVSKITE." In Mathematical modeling in materials science of electronic component. LCC MAKS Press, 2024. http://dx.doi.org/10.29003/m4273.mmmsec-2024/105-108.

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The paper investigates the segregation of nickel impurities near the boundaries of defects in the structure of perovskite La0.2Sr0.7Ni0.1Ti0.9O2.9 (LSNT) by the method of ab initio molecular dynamics. The processes of segregation and clustering are considered near the TiO-terminated surface (001), the TiO-terminated antiphase boundary and the dislocation core in accordance with the data of scanning electron microscopy. As a result of calculations, a tendency to segregation and clustering of nickel impurities at the boundaries of structural defects was found. The results obtained are in agreeme
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Li, Zhiqiang, Huanhuan Zhao, Linhua Liu, and Jia-Yue Yang. "Interfacial Transport Across Graphene-Water From Machine Learning Molecular Dynamics." In ASME 2024 7th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2024. http://dx.doi.org/10.1115/mnhmt2024-131966.

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Abstract The interfacial behaviors of graphene-water systems play a significant role especially in micro-nano fabrication biomedical treatment and thermal management. However, existing potential models for water and graphene were commonly parametrized based on the properties of the bulk ones and may be defective for describing the graphene-water systems. And first-principles approach is expensive and can only be used to study small systems. To this end, we develop a machine learning potential (MLP) for graphene-water systems by utilizing the ab initio datasets, thus making it likely to describ
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Kharlamov, Georgii V. "Calculations of the diffusion coefficients in two phase vapor – Liquid system by the molecular dynamics method." In PHYSICAL MESOMECHANICS OF CONDENSED MATTER: Physical Principles of Multiscale Structure Formation and the Mechanisms of Nonlinear Behavior: MESO2022. AIP Publishing, 2023. http://dx.doi.org/10.1063/5.0163087.

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Uzel, Sebastien, and Markus J. Buehler. "Molecular and Mesoscale Mechanisms of Osteogenesis Imperfecta Disease." In ASME 2010 First Global Congress on NanoEngineering for Medicine and Biology. ASMEDC, 2010. http://dx.doi.org/10.1115/nemb2010-13160.

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Collagen is a crucial structural protein material, formed through a hierarchical assembly of tropocollagen molecules, arranged in collagen fibrils that constitute the basis for larger-scale fibrils and fibers. Osteogenesis imperfecta is a genetic disorder in collagen characterized by mechanically weakened tendon, fragile bones, skeletal deformities and in severe cases prenatal death. Even though many studies have attempted to associate specific mutation types with phenotypic severity, the mechanisms by which a single point mutation influences the mechanical behavior of tissues at multiple leng
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Ivanova, M. A., M. A. Ivanova, A. V. Arutyunyan, A. V. Lomakin, and V. A. Noskin. "Investigation of internal motions of high-molecular DNA by Dynamic Light Scattering." In Photon Correlation and Scattering. Optica Publishing Group, 1996. http://dx.doi.org/10.1364/pcs.1996.saa.3.

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Dynamic Light Scattering (DLS) is widely used to study the internal dynamics of biological and synthetic macromolecules. In our internal dynamics investigations we used the approach advanced by Akcasu et al. [1,2]. It consists in obtaining the dynamic characteristics of random coils using the calculations of the first cumulants. We compared the angular dependence of the first cumulant predicted theoretically with that obtained experimentally. We observed the first cumulant transition from the asymptotic for good solvent to the asymptotic for Θ condition in the intermediate q region.
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Mukherjee, Rudranarayan M., and Kurt S. Anderson. "Multibody Molecular Dynamics I: Theoretical Development." In ASME 2007 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/detc2007-35560.

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This is the first paper in a series of two papers on using multibody dynamics algorithms and methods for coarse-grained molecular dynamics simulations. This paper presents the underlying framework for multi-scale modelling of biomolecules and polymers. In this framework, the system to be simulated is sub-structured into a hierarchy of multi-resolution models that are simulated using efficient multibody dynamics algorithms. The algorithms work in a unified framework, enabling efficient multi-scale (or multi-resolution) simulations. A discussion of the hierarchy of models with different resoluti
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Reports on the topic "First-principles molecular dynamics calculations"

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Gygi, Francois, Giulia Galli, and Eric Schwegler. High-Performance First-Principles Molecular Dynamics for Predictive Theory and Modeling. Office of Scientific and Technical Information (OSTI), 2017. http://dx.doi.org/10.2172/1410963.

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Bhatia, Harsh, Attila Gyulassy, Mitchell Ong, et al. Understanding Lithium Solvation and Diffusion through Topological Analysis of First-Principles Molecular Dynamics. Office of Scientific and Technical Information (OSTI), 2016. http://dx.doi.org/10.2172/1331475.

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Gygi, F., E. Draeger, B. de Supinski, et al. Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code. Office of Scientific and Technical Information (OSTI), 2006. http://dx.doi.org/10.2172/883590.

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