標題: Titlebook: Computer Simulation in Materials Science; Interatomic Potentia Madeleine Meyer,Vassilis Pontikis Book 1991 Kluwer Academic Publishers 1991 [打印本頁] 作者: 調戲 時間: 2025-3-21 16:10
書目名稱Computer Simulation in Materials Science影響因子(影響力)
書目名稱Computer Simulation in Materials Science影響因子(影響力)學科排名
書目名稱Computer Simulation in Materials Science網絡公開度
書目名稱Computer Simulation in Materials Science網絡公開度學科排名
書目名稱Computer Simulation in Materials Science被引頻次
書目名稱Computer Simulation in Materials Science被引頻次學科排名
書目名稱Computer Simulation in Materials Science年度引用
書目名稱Computer Simulation in Materials Science年度引用學科排名
書目名稱Computer Simulation in Materials Science讀者反饋
書目名稱Computer Simulation in Materials Science讀者反饋學科排名
作者: peptic-ulcer 時間: 2025-3-21 20:37
0168-132X s NATO ASI was intended to present and illustrate recent advances in computer simulation techniques applied to the study of materials science problems. Introductory lectures have been devoted to classical simulations with special reference to recent technical improvements, in view of their applicati作者: 思考 時間: 2025-3-22 01:54
Dialectics as a Methodological Principlethe statistical ensembles are pointed out. We discuss in detail three typical methods ( extended system, constraint, and stochastic methods) developed to resolve the problem. The integration algorithms, the choice of an appropriate value for a mass parameter introduced in the extended system method, and the dynamical properties are also discussed.作者: cardiopulmonary 時間: 2025-3-22 05:17 作者: Obvious 時間: 2025-3-22 09:49
Molecular Dynamics Simulations at Constant Temperature and Pressurethe statistical ensembles are pointed out. We discuss in detail three typical methods ( extended system, constraint, and stochastic methods) developed to resolve the problem. The integration algorithms, the choice of an appropriate value for a mass parameter introduced in the extended system method, and the dynamical properties are also discussed.作者: locus-ceruleus 時間: 2025-3-22 16:04
Ab-Initio Molecular Dynamics: Principles and Practical Implementationronic system are derived from first principles, within the framework of density functional theory. We describe the foundations of the method and present in some detail the practical performance of an ab-initio molecular dynamics simulation.作者: locus-ceruleus 時間: 2025-3-22 17:49
https://doi.org/10.1007/978-3-031-22591-8ires special techniques which force the system to sample the saddle point regions. In the context of polyatomic systems with or without geometrical constraints, the advantages of the MD technique working in cartesian coordinates over other techniques will be discussed.作者: 成份 時間: 2025-3-23 01:07
https://doi.org/10.1007/978-3-031-22591-8f these lectures we recall the statistical mechanical formation expressing the rate constants of rare events. We also discuss how to alter a standard molecular dynamics (MD) experiment to simulate frequently the rare events under study and to compute the rate constant (Bennett-Chandler approach).作者: regale 時間: 2025-3-23 04:41 作者: Abrupt 時間: 2025-3-23 07:30 作者: Reclaim 時間: 2025-3-23 10:26
Molecular Dynamics Simulations of Nonequilibrium Phenomena and Rare Dynamical Eventsf these lectures we recall the statistical mechanical formation expressing the rate constants of rare events. We also discuss how to alter a standard molecular dynamics (MD) experiment to simulate frequently the rare events under study and to compute the rate constant (Bennett-Chandler approach).作者: 者變 時間: 2025-3-23 17:36 作者: interrupt 時間: 2025-3-23 20:59
The Empirical Study of Political Knowledge,ical issues, such as choosing the size of the classical isomorphic system and Monte Carlo sampling methods. Applications will be mentioned only to clarify and motivate the methodology. The source material for this lecture is taken from the textbooks of Refs. 1 and 2 and the chapter by David Chandler in Ref. 3.作者: uveitis 時間: 2025-3-23 22:51
Quantum Simulation Using Path Integralsical issues, such as choosing the size of the classical isomorphic system and Monte Carlo sampling methods. Applications will be mentioned only to clarify and motivate the methodology. The source material for this lecture is taken from the textbooks of Refs. 1 and 2 and the chapter by David Chandler in Ref. 3.作者: 刪減 時間: 2025-3-24 03:35
Potentials for the Classical Simulation of Molecular Systems: Current and Future Model Intermoleculament of more realistic potentials for larger molecules. In particular, the representation of the effects of lone pair and π electron density on the potential, the modelling of hydrogen bonding, and assumptions concerning the transferability of potentials between molecules, can all be improved.作者: ticlopidine 時間: 2025-3-24 06:30 作者: 抵消 時間: 2025-3-24 14:35
Book 1991those interested in simulations of material properties. The scientific committee advises have been of crucial importance in determining the conference program. The directors of the ASI express their gratitude to the colleagues who have participated to the committee: Y. Adda, A. Bellemans, G. BIeris,作者: 壯麗的去 時間: 2025-3-24 17:53
0168-132X conference program. The directors of the ASI express their gratitude to the colleagues who have participated to the committee: Y. Adda, A. Bellemans, G. BIeris,978-94-010-5570-3978-94-011-3546-7Series ISSN 0168-132X 作者: 集中營 時間: 2025-3-24 20:13
Molecular Dynamics Simulations at Constant Temperature and Pressurend inconveniences encountered in the ordinary molecular dynamics simulations due to the use of the microcanonical ensemble and the difference between the statistical ensembles are pointed out. We discuss in detail three typical methods ( extended system, constraint, and stochastic methods) developed作者: acrophobia 時間: 2025-3-24 23:32
Molecular Dynamics of Polyatomic Systemst” (thermally activated) and “hard” (thermally inactivated) intramolecular modes. Statistical mechanics of these complex mechanical bodies will be reviewed in some detail, both for models treating the hard degrees by stiff springs and those which freeze them from the outset by geometrical constraint作者: 屈尊 時間: 2025-3-25 04:00
Monte Carlo: Choosing Which Game to Playque of Markov-chain importance-sampling is recalled, and a number of ways of applying it are briefly described. These include the familiar “Metropolis” implementation, so effective for some purposes, but also some other approaches which for other purposes are more powerful.作者: 左右連貫 時間: 2025-3-25 08:19 作者: intercede 時間: 2025-3-25 13:18 作者: 姑姑在炫耀 時間: 2025-3-25 16:36
Potentials for the Classical Simulation of Molecular Systems: Current and Future Model Intermoleculas. However, this model does not always provide satisfactory results, because it is too simple. Recent advances in the theory of intermolecular forces have led to more realistic, ab initio based, anisotropic site-site potentials for small polyatomic molecules, and show the way forward for the develop作者: Pert敏捷 時間: 2025-3-25 23:45 作者: Jingoism 時間: 2025-3-26 03:12 作者: Lineage 時間: 2025-3-26 06:01 作者: AV-node 時間: 2025-3-26 11:57
Quantum Simulation Using Path Integrals tool for the simulation of quantum systems. The implementation of path integration in statistical mechanics is known as the classical isomorphism. It enables us to obtain finite temperature quantum expectation values as averages over the fluctuations of an entirely classical system. The emphasis wi作者: ostracize 時間: 2025-3-26 13:00
Monte Carlo: Choosing Which Game to Playque of Markov-chain importance-sampling is recalled, and a number of ways of applying it are briefly described. These include the familiar “Metropolis” implementation, so effective for some purposes, but also some other approaches which for other purposes are more powerful.作者: altruism 時間: 2025-3-26 17:06 作者: pulse-pressure 時間: 2025-3-26 23:12
The Pseudopotential Approach to the Interatomic Interaction Problemhe perturbative approach is used to derive the (sp-bonded) metal structural energy. The significance and limitations of the resulting volume plus pair force expression are next discussed. Finally, a few non perturbative approaches are presented.作者: 沒收 時間: 2025-3-27 02:05
Dialectics as a Methodological Principlend inconveniences encountered in the ordinary molecular dynamics simulations due to the use of the microcanonical ensemble and the difference between the statistical ensembles are pointed out. We discuss in detail three typical methods ( extended system, constraint, and stochastic methods) developed作者: modish 時間: 2025-3-27 08:38
https://doi.org/10.1007/978-3-031-22591-8t” (thermally activated) and “hard” (thermally inactivated) intramolecular modes. Statistical mechanics of these complex mechanical bodies will be reviewed in some detail, both for models treating the hard degrees by stiff springs and those which freeze them from the outset by geometrical constraint作者: 出汗 時間: 2025-3-27 09:29 作者: Resection 時間: 2025-3-27 16:38 作者: GEAR 時間: 2025-3-27 20:10
https://doi.org/10.1007/978-3-031-22591-8with a minimal local disturbance. The system response can be measured, either dynamically or in a steady state, and transport properties can be derived from this response. The theory connecting microscopic response with transport properties is outlined for the cases of thermal conductivity, viscosit作者: 貪婪性 時間: 2025-3-27 21:55 作者: 同義聯(lián)想法 時間: 2025-3-28 03:06 作者: 柔軟 時間: 2025-3-28 09:47 作者: 導師 時間: 2025-3-28 14:04 作者: 暗諷 時間: 2025-3-28 14:52 作者: 綁架 時間: 2025-3-28 20:06 作者: Hamper 時間: 2025-3-29 00:17 作者: peritonitis 時間: 2025-3-29 05:58
https://doi.org/10.1007/978-3-031-22591-8Techniques to compute absolute free energies of classical many-body systems are discussed with special emphasis on those techniques that can be used to map the phase diagram of solids and liquids. Recent technical advances in the study of multi-component systems and systems consisting of flexible molecules are emphasized.作者: committed 時間: 2025-3-29 10:24 作者: MELD 時間: 2025-3-29 12:25 作者: mutineer 時間: 2025-3-29 16:12
Democratic Theory and Political Knowledge,A overall view of the quantum Monte Carlo methods which have been applied to the calculation of electronic properties of condensed matter systems is given. The dependance of statistical and systematic errors on trial functions and computer time is discussed. Generic problems and opportunities are identified.作者: prostatitis 時間: 2025-3-29 20:21 作者: FLEET 時間: 2025-3-30 02:19
Lecture Notes on: Free-Energy CalculationsTechniques to compute absolute free energies of classical many-body systems are discussed with special emphasis on those techniques that can be used to map the phase diagram of solids and liquids. Recent technical advances in the study of multi-component systems and systems consisting of flexible molecules are emphasized.作者: palette 時間: 2025-3-30 06:04
Interionic Potentials: A Users GuideMost atomistic simulations still use potential models because of their simplicity and convenience. We discuss the status of potentials in ionic and semi-ionic systems; how to obtain them and test them. Both empirical and calculated potentials will be discussed.作者: inferno 時間: 2025-3-30 12:11 作者: Arctic 時間: 2025-3-30 16:13 作者: Enteropathic 時間: 2025-3-30 18:51 作者: Frequency 時間: 2025-3-31 00:25 作者: 口訣 時間: 2025-3-31 02:17 作者: triptans 時間: 2025-3-31 06:01 作者: Slit-Lamp 時間: 2025-3-31 10:59
