3.320 Atomistic Computer Modeling of Materials, Spring 2003
Theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Energy models, from classical potentials to first-principles approaches. Density-functional theory and the total-energy pseudopotential method. Errors and accuracy of quantita...
| Main Authors: | , , |
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| Format: | Learning Object |
| Language: | en-US |
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2003
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| Online Access: | http://hdl.handle.net/1721.1/35800 |
| _version_ | 1826200943095447552 |
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| author | Marzari, Nicola Ceder, Gerbrand Morgan, Dane |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Marzari, Nicola Ceder, Gerbrand Morgan, Dane |
| author_sort | Marzari, Nicola |
| collection | MIT |
| description | Theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Energy models, from classical potentials to first-principles approaches. Density-functional theory and the total-energy pseudopotential method. Errors and accuracy of quantitative predictions. Thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations. Free energies and phase transitions. Fluctuations and transport properties. Coarse-graining approaches and mesoscale models. |
| first_indexed | 2024-09-23T11:44:08Z |
| format | Learning Object |
| id | mit-1721.1/35800 |
| institution | Massachusetts Institute of Technology |
| language | en-US |
| last_indexed | 2025-03-10T10:02:16Z |
| publishDate | 2003 |
| record_format | dspace |
| spelling | mit-1721.1/358002025-02-24T15:10:45Z 3.320 Atomistic Computer Modeling of Materials, Spring 2003 Atomistic Computer Modeling of Materials Marzari, Nicola Ceder, Gerbrand Morgan, Dane Massachusetts Institute of Technology. Department of Materials Science and Engineering atomistic computer simulations Density-functional theory total-energy pseudopotential method Thermodynamic ensembles Monte Carlo sampling molecular dynamics simulations Free energies phase transitions Coarse-graining approaches mesoscale models Computer simulation Theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Energy models, from classical potentials to first-principles approaches. Density-functional theory and the total-energy pseudopotential method. Errors and accuracy of quantitative predictions. Thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations. Free energies and phase transitions. Fluctuations and transport properties. Coarse-graining approaches and mesoscale models. 2003-06 Learning Object 3.320-Spring2003 local: 3.320 local: IMSCP-MD5-431f75690159026fdd08d71eb2337fdb http://hdl.handle.net/1721.1/35800 en-US Usage Restrictions: This site (c) Massachusetts Institute of Technology 2003. Content within individual courses is (c) by the individual authors unless otherwise noted. The Massachusetts Institute of Technology is providing this Work (as defined below) under the terms of this Creative Commons public license ("CCPL" or "license"). The Work is protected by copyright and/or other applicable law. Any use of the work other than as authorized under this license is prohibited. By exercising any of the rights to the Work provided here, You (as defined below) accept and agree to be bound by the terms of this license. The Licensor, the Massachusetts Institute of Technology, grants You the rights contained here in consideration of Your acceptance of such terms and conditions. 14589 bytes 14270 bytes 34489 bytes 13790 bytes 29190 bytes 21225 bytes 11 bytes 4586 bytes 21366 bytes 11602 bytes 38351 bytes 4755 bytes 27322 bytes 25313 bytes 4039 bytes 301 bytes 354 bytes 339 bytes 180 bytes 285 bytes 67 bytes 17685 bytes 49 bytes 143 bytes 247 bytes 19283 bytes 262 bytes 21187 bytes 38280 bytes 741132 bytes 1670966 bytes 1731825 bytes 1419812 bytes 89496 bytes 199427 bytes 213394 bytes 133077 bytes 131059 bytes 277661 bytes 293770 bytes 105279 bytes 294344 bytes 307330 bytes 83783 bytes 391317 bytes 230950 bytes 19283 bytes 3486 bytes 811 bytes 813 bytes 830 bytes 577 bytes 2097 bytes 31993 bytes 8842 bytes 8606 bytes 8590 bytes 7976 bytes 8142 bytes 8652 bytes 8602 bytes 8595 bytes 8120 bytes 8667 bytes 8597 bytes 8617 bytes 8609 bytes 8091 bytes 8646 bytes 8653 bytes 8651 bytes 9348 bytes 8604 bytes 8112 bytes 8584 bytes 8616 bytes 8604 bytes 8100 bytes 8592 bytes text/html Spring 2003 |
| spellingShingle | atomistic computer simulations Density-functional theory total-energy pseudopotential method Thermodynamic ensembles Monte Carlo sampling molecular dynamics simulations Free energies phase transitions Coarse-graining approaches mesoscale models Computer simulation Marzari, Nicola Ceder, Gerbrand Morgan, Dane 3.320 Atomistic Computer Modeling of Materials, Spring 2003 |
| title | 3.320 Atomistic Computer Modeling of Materials, Spring 2003 |
| title_full | 3.320 Atomistic Computer Modeling of Materials, Spring 2003 |
| title_fullStr | 3.320 Atomistic Computer Modeling of Materials, Spring 2003 |
| title_full_unstemmed | 3.320 Atomistic Computer Modeling of Materials, Spring 2003 |
| title_short | 3.320 Atomistic Computer Modeling of Materials, Spring 2003 |
| title_sort | 3 320 atomistic computer modeling of materials spring 2003 |
| topic | atomistic computer simulations Density-functional theory total-energy pseudopotential method Thermodynamic ensembles Monte Carlo sampling molecular dynamics simulations Free energies phase transitions Coarse-graining approaches mesoscale models Computer simulation |
| url | http://hdl.handle.net/1721.1/35800 |
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