MTOE11 –Mathematical Techniques in Materials Research
MTOE11 –Mathematical Techniques in Materials Research
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Time-independent wave function
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
(dictates wave function)
Time-independent wave function
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
(dictates wave function)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Hartree Product
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Hartree Product
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Hartree Product
Functional
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
Hartree Product
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
Hartree Product
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
Hartree Product
Electron density
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
Hohenberg – Kohn Theorems
(Reductio ad absurdum)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
Hohenberg – Kohn Theorems
(Reductio ad absurdum)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
Hohenberg – Kohn Theorems
(Reductio ad absurdum)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
Hohenberg – Kohn Theorems
(Reductio ad absurdum)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
Hohenberg – Kohn Theorems
(Reductio ad absurdum)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Space (time-independent)
Kohn - Sham equations
Hohenberg – Kohn Theorems
(Reductio ad absurdum)
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Initial or Trial
Elctron density
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Initial or Trial KS single-particle
Elctron density Wave equations
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Initial or Trial KS single-particle
Elctron density Wave equations KS electron density
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Initial or Trial KS single-particle Electron densities
Elctron density Wave equations KS electron density
Compared
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
Initial or Trial KS single-particle Electron densities
Elctron density Wave equations KS electron density
Compared
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
LSDA
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics, why not?
LSDA GGA
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics to Phase Diagram
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics to Phase Diagram
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics to Phase Diagram
Initial or Trial KS single-particle Electron densities
Elctron density Wave equations KS electron density
Compared
High – Temperature Revision
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics to Phase Diagram
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics to Phase Diagram
Electron – Phonon Interaction?
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics to Phase Diagram
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics to Phase Diagram
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics to Phase Diagram
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics to Phase Diagram
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics to Phase Diagram
MTOE11 –Mathematical Techniques in Materials Research
Quantum Mechanics to Phase Diagram