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Published by: Massachusetts Institute of Technology | Language: English
Published by: Massachusetts Institute of Technology | Language: English
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This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopotential method; errors and accuracy of quant
Author(s):
Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 3-320-spring-2005.zip
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Download Course Materials
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Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: emp_energy_refs.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Readings
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OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 4_21_1_note.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
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OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 3_29_note.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
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OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 5_03_note.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
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OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 4_07_note.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
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OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 4_21_1.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
Share in:
OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 3_10.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
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OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 4_21_2.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
Share in:
OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 4_14.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
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OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 2_08.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
Share in:
OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 4_28.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
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OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 4_21_2_note.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
Share in:
OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 3_17.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
Share in:
OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
File: 5_10.pdf
This OER is part of OCW: Atomistic Computer Modeling of Materials (SMA 5107)
Published under: /Lecture Notes
Share in:
OCW Authors:
Inherited Tag(s):
- materials science and engineering
- simulation
- computer simulation
- atomistic computer simulations
- density-functional theory
- dft
- hartree-fock
- total-energy pseudopotential
- thermodynamics
- thermodynamic ensembles
- quantum mechanics
- first-principles
- monte carlo sampling
- molecular dynamics
- finite temperature
- free energies
- phase transitions
- coarse-graining
- mesoscale
58 results found.
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