Medea Vasp Download
2021年12月10日Download here: http://gg.gg/x74nk
Fermi Surface from VASP calculation Fermi Surface. In condensed matter physics, the Fermi Surface is the surface of iso-energy in the reciprocal space, the energy of which is referred to as the Fermi energy or Fermi level. To visualize the Fermi surface, first you have to obtain the band energies in the reciprocal space. The VASP user-specific input and output files for these ’blessed’ tasks can be downloaded from NOMAD. NOMAD is an open material science data sharing platform following FAIR principles. Researcher can upload and download CC-BY licensed files from all important computational materials-science codes. Vienna Ab-Initio Simulation Package VASP visualization VASP GUI Visualize Visualization View Viewer DOWNLOAD vaspGUI 0.04 PreAlpha / 0.03 for Windows Load comments. VASP 的光学性质计算及 vaspkit 的安装与使用 George Whitesides Presentation VASP Writing travel. AEDS Presentation. In presentation, you communicate a message in an integrated way by using voice, image, and body language. Download Templates and themes for your next presentation. 3g＋123mb 的vasp学习资料。.
*Vasp 6.1 Download
*Medea Vasp Download Free
*Vasp Download LinuxDownload PDFAbstract: Aquation free energy profiles of neutral cisplatin and cationicmonofunctional derivatives, including triaminochloroplatinum(II) andcis-diammine(pyridine)chloroplatinum(II), were computed using state of the artthermodynamic integration, for which temperature and solvent were accounted forexplicitly using density functional theory based canonical molecular dynamics(DFT-MD). For all the systems the ’inverse-hydration’ where the metal centeracts as an acceptor of hydrogen bond has been observed. This has motivated toconsider the inversely bonded solvent molecule in the definition of thereaction coordinate required to initiate the constrained DFT-MD trajectories.We found that there exists little difference in free enthalpies of activations,such that these platinum-based anticancer drugs are likely to behave the sameway in aqueous media. Detailed analysis of the microsolvation structure of thesquare-planar complexes, along with the key steps of the aquation mechanism arediscussed. Submission history From: Lionel Truflandier [view email]
[v1]Vasp 6.1 DownloadTue, 3 Mar 2020 10:07:52 UTC (5,157 KB)
Full-text links:Download: Current browse context: |
Change to browse by: References & CitationsaLoading..loading.. About arXivLabs
arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.
Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.
Have an idea for a project that will add value for arXiv’s community? Learn more about arXivLabs and how to get involved.Bibliographic ToolsBibliographic Explorer(What is the Explorer?)CodearXiv Links to Code(What is Links to Code?)RecommendersCORE Recommender(What is CORE?)Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?) Simulation Methods and ValidationSession chair:Descalle, Marie-Anne,(Lawrence Livermore National Laboratory (LLNL), Livermore, USA); Brown, David, A.(Brookhaven National Laboratory, National Nuclear Data Center, Upton, USA)
Shortcut:N-12Date:Tuesday, 29 October, 2019, 1:40 PMRoom:Charter 3Session type:NSS SessionMedea Vasp Download Free
Recent simulation R&D and validation testsContents1:40 PMN-12-01Atomic Data in EXFOR(#1101)
B. Pritychenko1, D. A. Brown1
1 Brookhaven National Laboratory, National Nuclear Data Center, Upton, New York, United States of America
Content
The EXchange FORmat (EXFOR) experimental nuclear reaction database provides access to the wealth of low- and intermediate-energy nuclear reaction physics data. This resource is based on numerical data sets and bibliographical information of 22,615 experiments since the beginning of nuclear science. The principles of the computer database organization, its extended contents and recent data developments are described. New plans for the atomic data compilation, storage, and dissemination are presented.Keywords: atomic data, compilations, nuclear reaction data, nuclear databases1:58 PMN-12-02Photoelectric cross sections: validation tests of recent calculation methods(#1783)
M. G. Pia1, T. Basaglia2, M. C. Han3, P. Saracco1
1 INFN - Istituto Nazionale di Fisica Nucleare, Sezione di Genova, Genova, Italy
2 CERN, Geneva, Switzerland
3 Yonsei University, Seoul, Republic of Korea
Content
Several evolutions have recently occurred, concerning photoionization cross sections, which affect the simulation of the photoelectric effect in Monte Carlo codes: revised atomic binding energies, included in the last version of the Evaluated Atomic Data Library released in ENDF/B, affect the position of absorption edges; a detailed formulation of the theory of the photoeffect has become available in a form that is suitable for precise computations; new parameterizations similar to the empirical Biggs-Lighthill formulation have been released in Geant4. These evolutions motivate additional validation tests, which complement those published in 2016. The new cross section formulations are compared with a large set of experimental data collected from the literature, using rigorous statistical methods. A further stage of categorical data analysis determines the state of the art of photoelectric cross section calculations among the various available options. These results provide guidance to the maintainers and the users of Monte Carlo codes to optimize the accuracy of the simulation of experimental scenarios involving photon interactions.Keywords: Cross section, Photoionization, Monte Carlo Simulation, photons2:16 PMN-12-03Ionization Density-Dependent Scintillation Pulse Shape and Proportionality for Single Decay-Component LaBr3:Ce: Modelling with Transport and Rate Equations(#2705)
J. Cang1, M. Zeng1, Y. Li1, X. Zheng1, Y. Gan1, Y. Liu1
1 Tsinghua University, Beijing, China
Content
Pulse shape discrimination (PSD) is usually achieved using the different fast and slow decay components of inorganic scintillators, such as BaF2, CsI:Tl, etc. However, LaBr3:Ce is considered to not possess different components but has been proved to have the capability of discriminating gamma and alpha events using fast digitizers at room temperature. The physical mechanism of such PSD capability of LaBr3:Ce was still unclear. A model of excitation transport and interaction in a particle track is established to explain such small pulse shape differences in LaBr3:Ce result from different excitation densities. This model takes into account processes of hot and thermalized carrier diffusion, electric-field transport, energy transfer, nonlinear quenching, and radiative recombination. In particular, besides the nonlinear quenching of self-trapped excitons (STE), the nonlinear quenching of excited rare earth ions, Ce, is confirmed herein for the first time to contribute observable ionization α/γ pulse shape differences. With one parameter set, the model reproduces multiple observables of LaBr3:Ce scintillation response, including the ionization density-dependent pulse shape differences, the proportionality response of electrons and quenching factor of alpha particles. Moreover, the model also provides insight on the competition processes of excitations in the track, which can also explain the corelation between proportionality (energy resolution) response and Ce concentration and forecast the generality of ionization density-dependent pulse shape differences in other fast inorganic scintillators, such as LYSO and CeBr3.Keywords: LaBr3:Ce scintillator, Dynamic Model, Scintillation Mechanism, Pulse Shape Discrimination2:34 PMN-12-04Modelling Photocathode Performance using Density Functional Theory(#2709)
J. O. Williams1, J. S. Lapington1, R. Campion2, C. T. Foxon2
How to update Intel GMA 3100 - YouTube. 1 University of Leicester, Space Research Centre, Department of Physics and Astronomy, Leicester, United Kingdom
2 University of Nottingham, School of Physics and Astronomy, Nottingham, Germany
Content
The structure and composition of a crystalline material can strongly affect electronic properties such as the electron affinity and the work function. By tailoring the properties of the material, it is possible to optimise materials as a photocathode for a wide range of applications, including defence, security and remote sensing. The application of molecular beam epitaxy to photocathode deposition allows much improved control over photocathode composition and structure compared to traditional manufacturing methods. We describe the application of density functional theory (DFT) to model photocathode performance and present results from simulations of photocathode materials. DFT modelling was carried out using MEDEA-VASP DFT simulation software, and included preliminary investigations using DFT on different orthorhombic and cubic crystal structure alloys to develop techniques to model changes in stoichiometry and evaluate change to electron affinity; a crucial parameter for high performance photocathodes. VASP simulations are presented and compared to experimental results obtained using specially constructed test cells. The performance of polycrystalline materials with different stoichiometry and layer geometry are evaluated using DFT with experimentally obtained material parameters, and compared with experimental results.Keywords: photocathode, density functional theory, modelling, quantum efficiency2:52 PMN-12-05Monte Carlo Modeling of Electron Multiplication in Amorphous Silicon Based Microchannel Plates(#2712)
J. Löffler1, J. Thomet1, C. Ballif1, N. Wyrsch1
1 Ecole Polytechnique Fédérale de Lausanne (EPFL), Photovoltaics and Thin-Film Electronics Laboratory, Institute of Microengineering (IMT), Neuchâtel, Neuchâtel, Switzerland
Content
Amorphous silicon based microchannel plates are being developed to overcome performance limits of conventional microchannel plates. They offer a new flexibility and ease of fabrication. A comprehensive AMCP model is being developed to analyze the behavior of AMCPs. It includes Monte Carlo simulation of secondary electron emission distribution as a function of energy and angles and finite element analysis multiphysics software to compute electron trajectories. The paper presents the results of Monte Carlo simulations of secondary emission functions in silicon and the high secondary emissive material Al2O3 and we discuss the gain and potential performance as a function of geometry of such devices. The validity of the Eberhardt’s model for the analysis of AMCPs is also addressed.Keywords: Radiation Detectors, Microchannel Plate, Secondary Electron Emission, Monte Carlo Methods3:10 PMN-12-06GEANT4 simulation of electron energy deposition: recent evolutions in validation tests(#1333)
M. G. Pia1, T. Basaglia2, M. C. Han3, G. Hoff4, E. Ronchieri5, P. Saracco1
1 INFN - Istituto Nazionale di Fisica Nucleare, Sezione di Genova, Genova, Italy
2 CERN, CERN, Geneva, Switzerland
3 Yonsei University, Seoul, Republic of Korea
4 University and INFN Cagliari, Cagliari, Italy
5 INFN CNAF, Bologna, Italy
Content
Accurate simulation of the energy deposited by electrons in matters is an essential requirement of general-purpose Monte Carlo codes, due to its importance in a wide variety of experimental applications in diverse fields, from fundamental physics to instrumentation R&D, dosimetry and other applied physics areas. A set of experimental measurements, specifically performed at the Sandia Laboratory approximately four decades ago as benchmarks for Monte Carlo simulation of electron energy deposition, still represents the most authoritative reference for the validation of the simulation of this observable. Geant4 capability of reproducing the experimental Sandia data was quantitatively documented for previous Geant4 versions: 8.1 and 9.1 to 9.6. Statistical analysis of the simulated and experimental data distributions highlighted differences in compatibility with experiment across the various physics configurations and Geant4 versions used in the simulation, not always fulfilling the expectation of improvement in the evolution of Geant4 version releases. Preliminary investigations concerning Geant4 versions 10.0 to 10.4 hinted to some improvements in the compatibility between simulation and experiment. This presentation will document a thorough validation test of the simulation of electron energy deposition based on Geant4 versions 10.0 to 10.5 by means of rigorous statistical inference methods. The impact of the results on experimental applications will be discussed.Keywords: Monte Carlo simulation, electron, validation, dosimetryVasp Download Linux
Download here: http://gg.gg/x74nk
https://diarynote-jp.indered.space
Fermi Surface from VASP calculation Fermi Surface. In condensed matter physics, the Fermi Surface is the surface of iso-energy in the reciprocal space, the energy of which is referred to as the Fermi energy or Fermi level. To visualize the Fermi surface, first you have to obtain the band energies in the reciprocal space. The VASP user-specific input and output files for these ’blessed’ tasks can be downloaded from NOMAD. NOMAD is an open material science data sharing platform following FAIR principles. Researcher can upload and download CC-BY licensed files from all important computational materials-science codes. Vienna Ab-Initio Simulation Package VASP visualization VASP GUI Visualize Visualization View Viewer DOWNLOAD vaspGUI 0.04 PreAlpha / 0.03 for Windows Load comments. VASP 的光学性质计算及 vaspkit 的安装与使用 George Whitesides Presentation VASP Writing travel. AEDS Presentation. In presentation, you communicate a message in an integrated way by using voice, image, and body language. Download Templates and themes for your next presentation. 3g＋123mb 的vasp学习资料。.
*Vasp 6.1 Download
*Medea Vasp Download Free
*Vasp Download LinuxDownload PDFAbstract: Aquation free energy profiles of neutral cisplatin and cationicmonofunctional derivatives, including triaminochloroplatinum(II) andcis-diammine(pyridine)chloroplatinum(II), were computed using state of the artthermodynamic integration, for which temperature and solvent were accounted forexplicitly using density functional theory based canonical molecular dynamics(DFT-MD). For all the systems the ’inverse-hydration’ where the metal centeracts as an acceptor of hydrogen bond has been observed. This has motivated toconsider the inversely bonded solvent molecule in the definition of thereaction coordinate required to initiate the constrained DFT-MD trajectories.We found that there exists little difference in free enthalpies of activations,such that these platinum-based anticancer drugs are likely to behave the sameway in aqueous media. Detailed analysis of the microsolvation structure of thesquare-planar complexes, along with the key steps of the aquation mechanism arediscussed. Submission history From: Lionel Truflandier [view email]
[v1]Vasp 6.1 DownloadTue, 3 Mar 2020 10:07:52 UTC (5,157 KB)
Full-text links:Download: Current browse context: |
Change to browse by: References & CitationsaLoading..loading.. About arXivLabs
arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.
Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.
Have an idea for a project that will add value for arXiv’s community? Learn more about arXivLabs and how to get involved.Bibliographic ToolsBibliographic Explorer(What is the Explorer?)CodearXiv Links to Code(What is Links to Code?)RecommendersCORE Recommender(What is CORE?)Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?) Simulation Methods and ValidationSession chair:Descalle, Marie-Anne,(Lawrence Livermore National Laboratory (LLNL), Livermore, USA); Brown, David, A.(Brookhaven National Laboratory, National Nuclear Data Center, Upton, USA)
Shortcut:N-12Date:Tuesday, 29 October, 2019, 1:40 PMRoom:Charter 3Session type:NSS SessionMedea Vasp Download Free
Recent simulation R&D and validation testsContents1:40 PMN-12-01Atomic Data in EXFOR(#1101)
B. Pritychenko1, D. A. Brown1
1 Brookhaven National Laboratory, National Nuclear Data Center, Upton, New York, United States of America
Content
The EXchange FORmat (EXFOR) experimental nuclear reaction database provides access to the wealth of low- and intermediate-energy nuclear reaction physics data. This resource is based on numerical data sets and bibliographical information of 22,615 experiments since the beginning of nuclear science. The principles of the computer database organization, its extended contents and recent data developments are described. New plans for the atomic data compilation, storage, and dissemination are presented.Keywords: atomic data, compilations, nuclear reaction data, nuclear databases1:58 PMN-12-02Photoelectric cross sections: validation tests of recent calculation methods(#1783)
M. G. Pia1, T. Basaglia2, M. C. Han3, P. Saracco1
1 INFN - Istituto Nazionale di Fisica Nucleare, Sezione di Genova, Genova, Italy
2 CERN, Geneva, Switzerland
3 Yonsei University, Seoul, Republic of Korea
Content
Several evolutions have recently occurred, concerning photoionization cross sections, which affect the simulation of the photoelectric effect in Monte Carlo codes: revised atomic binding energies, included in the last version of the Evaluated Atomic Data Library released in ENDF/B, affect the position of absorption edges; a detailed formulation of the theory of the photoeffect has become available in a form that is suitable for precise computations; new parameterizations similar to the empirical Biggs-Lighthill formulation have been released in Geant4. These evolutions motivate additional validation tests, which complement those published in 2016. The new cross section formulations are compared with a large set of experimental data collected from the literature, using rigorous statistical methods. A further stage of categorical data analysis determines the state of the art of photoelectric cross section calculations among the various available options. These results provide guidance to the maintainers and the users of Monte Carlo codes to optimize the accuracy of the simulation of experimental scenarios involving photon interactions.Keywords: Cross section, Photoionization, Monte Carlo Simulation, photons2:16 PMN-12-03Ionization Density-Dependent Scintillation Pulse Shape and Proportionality for Single Decay-Component LaBr3:Ce: Modelling with Transport and Rate Equations(#2705)
J. Cang1, M. Zeng1, Y. Li1, X. Zheng1, Y. Gan1, Y. Liu1
1 Tsinghua University, Beijing, China
Content
Pulse shape discrimination (PSD) is usually achieved using the different fast and slow decay components of inorganic scintillators, such as BaF2, CsI:Tl, etc. However, LaBr3:Ce is considered to not possess different components but has been proved to have the capability of discriminating gamma and alpha events using fast digitizers at room temperature. The physical mechanism of such PSD capability of LaBr3:Ce was still unclear. A model of excitation transport and interaction in a particle track is established to explain such small pulse shape differences in LaBr3:Ce result from different excitation densities. This model takes into account processes of hot and thermalized carrier diffusion, electric-field transport, energy transfer, nonlinear quenching, and radiative recombination. In particular, besides the nonlinear quenching of self-trapped excitons (STE), the nonlinear quenching of excited rare earth ions, Ce, is confirmed herein for the first time to contribute observable ionization α/γ pulse shape differences. With one parameter set, the model reproduces multiple observables of LaBr3:Ce scintillation response, including the ionization density-dependent pulse shape differences, the proportionality response of electrons and quenching factor of alpha particles. Moreover, the model also provides insight on the competition processes of excitations in the track, which can also explain the corelation between proportionality (energy resolution) response and Ce concentration and forecast the generality of ionization density-dependent pulse shape differences in other fast inorganic scintillators, such as LYSO and CeBr3.Keywords: LaBr3:Ce scintillator, Dynamic Model, Scintillation Mechanism, Pulse Shape Discrimination2:34 PMN-12-04Modelling Photocathode Performance using Density Functional Theory(#2709)
J. O. Williams1, J. S. Lapington1, R. Campion2, C. T. Foxon2
How to update Intel GMA 3100 - YouTube. 1 University of Leicester, Space Research Centre, Department of Physics and Astronomy, Leicester, United Kingdom
2 University of Nottingham, School of Physics and Astronomy, Nottingham, Germany
Content
The structure and composition of a crystalline material can strongly affect electronic properties such as the electron affinity and the work function. By tailoring the properties of the material, it is possible to optimise materials as a photocathode for a wide range of applications, including defence, security and remote sensing. The application of molecular beam epitaxy to photocathode deposition allows much improved control over photocathode composition and structure compared to traditional manufacturing methods. We describe the application of density functional theory (DFT) to model photocathode performance and present results from simulations of photocathode materials. DFT modelling was carried out using MEDEA-VASP DFT simulation software, and included preliminary investigations using DFT on different orthorhombic and cubic crystal structure alloys to develop techniques to model changes in stoichiometry and evaluate change to electron affinity; a crucial parameter for high performance photocathodes. VASP simulations are presented and compared to experimental results obtained using specially constructed test cells. The performance of polycrystalline materials with different stoichiometry and layer geometry are evaluated using DFT with experimentally obtained material parameters, and compared with experimental results.Keywords: photocathode, density functional theory, modelling, quantum efficiency2:52 PMN-12-05Monte Carlo Modeling of Electron Multiplication in Amorphous Silicon Based Microchannel Plates(#2712)
J. Löffler1, J. Thomet1, C. Ballif1, N. Wyrsch1
1 Ecole Polytechnique Fédérale de Lausanne (EPFL), Photovoltaics and Thin-Film Electronics Laboratory, Institute of Microengineering (IMT), Neuchâtel, Neuchâtel, Switzerland
Content
Amorphous silicon based microchannel plates are being developed to overcome performance limits of conventional microchannel plates. They offer a new flexibility and ease of fabrication. A comprehensive AMCP model is being developed to analyze the behavior of AMCPs. It includes Monte Carlo simulation of secondary electron emission distribution as a function of energy and angles and finite element analysis multiphysics software to compute electron trajectories. The paper presents the results of Monte Carlo simulations of secondary emission functions in silicon and the high secondary emissive material Al2O3 and we discuss the gain and potential performance as a function of geometry of such devices. The validity of the Eberhardt’s model for the analysis of AMCPs is also addressed.Keywords: Radiation Detectors, Microchannel Plate, Secondary Electron Emission, Monte Carlo Methods3:10 PMN-12-06GEANT4 simulation of electron energy deposition: recent evolutions in validation tests(#1333)
M. G. Pia1, T. Basaglia2, M. C. Han3, G. Hoff4, E. Ronchieri5, P. Saracco1
1 INFN - Istituto Nazionale di Fisica Nucleare, Sezione di Genova, Genova, Italy
2 CERN, CERN, Geneva, Switzerland
3 Yonsei University, Seoul, Republic of Korea
4 University and INFN Cagliari, Cagliari, Italy
5 INFN CNAF, Bologna, Italy
Content
Accurate simulation of the energy deposited by electrons in matters is an essential requirement of general-purpose Monte Carlo codes, due to its importance in a wide variety of experimental applications in diverse fields, from fundamental physics to instrumentation R&D, dosimetry and other applied physics areas. A set of experimental measurements, specifically performed at the Sandia Laboratory approximately four decades ago as benchmarks for Monte Carlo simulation of electron energy deposition, still represents the most authoritative reference for the validation of the simulation of this observable. Geant4 capability of reproducing the experimental Sandia data was quantitatively documented for previous Geant4 versions: 8.1 and 9.1 to 9.6. Statistical analysis of the simulated and experimental data distributions highlighted differences in compatibility with experiment across the various physics configurations and Geant4 versions used in the simulation, not always fulfilling the expectation of improvement in the evolution of Geant4 version releases. Preliminary investigations concerning Geant4 versions 10.0 to 10.4 hinted to some improvements in the compatibility between simulation and experiment. This presentation will document a thorough validation test of the simulation of electron energy deposition based on Geant4 versions 10.0 to 10.5 by means of rigorous statistical inference methods. The impact of the results on experimental applications will be discussed.Keywords: Monte Carlo simulation, electron, validation, dosimetryVasp Download Linux
Download here: http://gg.gg/x74nk
https://diarynote-jp.indered.space
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