emanuele coccia · 2020. 10. 2. · e. coccia (dscf) 3/11. programme definition of statistical...
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Statistical mechanics
Emanuele Coccia
Dipartimento di Scienze Chimiche e Farmaceutiche
E. Coccia (DSCF) 1 / 11
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Practical info
ecoccia@units.itC11 building, fourth floor, room 453/454Wednesday 15h-17h (or whenever you want, just send anemail to me)Register on MoodleTeams group:
"597SM - STATISTICAL MECHANICS - COCCIA EMANUELE (2020)"Search it on https://corsi.units.it/didattica-a-distanza (insert"Coccia")
E. Coccia (DSCF) 2 / 11
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ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
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ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
-
ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
-
ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
-
ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
-
ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
-
ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
-
ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
-
ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
-
ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
-
ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
-
ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
-
ProgrammeDefinition of statistical mechanics and concepts ofthermodynamics
Boltzmann distribution
Partition function: canonical (Z ), microcanonical, grandcanonical
Boltzmann statistics, ideal gas
Translational, vibrational, rotational and electronic Z
Energy equipartition law
Chemical equilibrium
Vibrations in solids: Einstein and Debye models
Third law of thermodynamics
Real gas: virial coefficients, corrections for non-ideality
Liquids
Computational methods: molecular dynamics, Monte Carlo
Quantum ideal gas: Fermi-Dirac and Bose-Einstein statistics
E. Coccia (DSCF) 3 / 11
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Where studying
Lesson notesStatistical mechanics: A concise introduction for chemists,Benjamin Widom, CambridgeNotes on Moodle“Extra“: An Introduction to Statistical Thermodynamics, TerrellL. Hill, Dover Publications
E. Coccia (DSCF) 4 / 11
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Exam
Oral exam: (at least) three questions, possible simplenumerical problems to solveExam done in a lecture room (two rounds in winter session,two rounds in summer session, one round in september)
E. Coccia (DSCF) 5 / 11
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My research lines (for the master thesis)
Simulating time-resolved ultrafast spectroscopies:role of quantum coherence in molecules,
metallic clusters and nanostructuresCollaboration with the University of Padova
E. Coccia (DSCF) 6 / 11
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E. Coccia (DSCF) 7 / 11
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Simulating nonlinear optical responses in strongelectric fields: high-harmonic generation
spectroscopy of molecules (H2, CO2, thymine,uracil, benzene etc.)
Collaboration with Sorbonne University in Paris (TCCM)
E. Coccia (DSCF) 8 / 11
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E. Coccia (DSCF) 9 / 11
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Development and application of quantumMonte Carlo methods to the computation of
electronic ground- and excited-state propertiesof molecules
Collaboration with Sorbonne University in Paris (TCCM)
E. Coccia (DSCF) 10 / 11
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QMC
Compact and flexible wave func7on
Mul7-‐configura7onal ansatz
High-‐performance compu7ng Wave func7on op7miza7on
Explicit dynamical correla7on
Pros: Accurate, parallel, N3el - N4el
Cons: prefactor, error, no “black-box”
E. Coccia (DSCF) 11 / 11
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