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Published by: Massachusetts Institute of Technology | Language: English
Published by: Massachusetts Institute of Technology | Language: English
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The theoretical frameworks of Hartree-Fock theory and density functional theory are presented in this course as approximate methods to solve the many-electron problem. A variety of ways to incorporate electron correlation are discussed. The application of these techniques to calculate the reactivity and spectroscopic properties of chemical
Author(s):
Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: 10-675j-fall-2004.zip
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Download Course Materials
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Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: ps4.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Assignments
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OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: ps3_solution.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Assignments
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: ps1_solution.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Assignments
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: ps3.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Assignments
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: ps5.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Assignments
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: ps2_solution.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Assignments
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: ps5_solution.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Assignments
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: ps2.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Assignments
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: ps1.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Assignments
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: ps4_solution.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Assignments
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: Lec6.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Lecture Notes
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: Lec11.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Lecture Notes
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: Lec17.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Lecture Notes
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
File: lec24.pdf
This OER is part of OCW: Computational Quantum Mechanics of Molecular and Extended Systems
Published under: /Lecture Notes
Share in:
OCW Authors:
Inherited Tag(s):
- chemical engineering
- quantum mechanics
- computational quantum mechanics
- molecular systems
- extended systems
- hartree-fock theory
- density functional theory
- dft
- many-electron problem
- electron correlation
- chemical systems
- reactivity
- spectroscopic properties
- thermodynamics
- kinetics
- chemical processes
- complex hypersurfaces
- cpmd
- car-parrinello molecular
34 results found.
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