Density Functional Theory - Bewerkingsoverzicht

R0973328: /* afternoon */

2024-01-26T17:30:08Z

afternoon

← Oudere versie		Versie van 26 jan 2024 19:30
Regel 11:		Regel 11:
	# What is the linear response functional, what is the chemical significance in conceptual DFT and explain the connection with TDDFT (how it is used for determining excitation energies)		# What is the linear response functional, what is the chemical significance in conceptual DFT and explain the connection with TDDFT (how it is used for determining excitation energies)

	===~~afternoon~~===		===Afternoon===
	# Discuss the variational principle in the context of DFT and compare it to wave-function QM (discuss all 3 applications (HK, KS, TD))		# Discuss the variational principle in the context of DFT and compare it to wave-function QM (discuss all 3 applications (HK, KS, TD))
	# Explain what is the response function and describe it in the context of conceptual DFT (support your answer with examples from the course notes and stress the LRF part by showing its connection with mesomeric and inductive effect)		# Explain what is the response function and describe it in the context of conceptual DFT (support your answer with examples from the course notes and stress the LRF part by showing its connection with mesomeric and inductive effect)

R0973328: /* morning */

2024-01-26T17:30:01Z

morning

← Oudere versie		Versie van 26 jan 2024 19:30
Regel 7:		Regel 7:
	=== January 2024 ===		=== January 2024 ===

	===~~morning~~===		===Morning===
	# Give the definition of the exchange correlation functional, and describe the different levels of approximation (stress that the exact parts are larger than the approximated parts; LDA, GGA, meta GGA, hybrid)		# Give the definition of the exchange correlation functional, and describe the different levels of approximation (stress that the exact parts are larger than the approximated parts; LDA, GGA, meta GGA, hybrid)
	# What is the linear response functional, what is the chemical significance in conceptual DFT and explain the connection with TDDFT (how it is used for determining excitation energies)		# What is the linear response functional, what is the chemical significance in conceptual DFT and explain the connection with TDDFT (how it is used for determining excitation energies)

	===afternoon===		===afternoon===
	# Discuss the variational principle in the context of DFT and compare it to wave-function QM (discuss all 3 applications (HK, KS, TD))		# Discuss the variational principle in the context of DFT and compare it to wave-function QM (discuss all 3 applications (HK, KS, TD))

R0973328: /* january 2024 */

2024-01-26T17:29:53Z

january 2024

← Oudere versie		Versie van 26 jan 2024 19:29
Regel 5:		Regel 5:
	==Examenvragen==		==Examenvragen==

	=== ~~january~~ 2024 ===		=== January 2024 ===

	===morning===		===morning===
	# Give the definition of the exchange correlation functional, and describe the different levels of approximation (stress that the exact parts are larger than the approximated parts; LDA, GGA, meta GGA, hybrid)		# Give the definition of the exchange correlation functional, and describe the different levels of approximation (stress that the exact parts are larger than the approximated parts; LDA, GGA, meta GGA, hybrid)

R0973328: /* afternoon */

2024-01-26T17:29:43Z

afternoon

← Oudere versie		Versie van 26 jan 2024 19:29
Regel 11:		Regel 11:
	===afternoon===		===afternoon===
	# Discuss the variational principle in the context of DFT and compare it to wave-function QM (discuss all 3 applications (HK, KS, TD))		# Discuss the variational principle in the context of DFT and compare it to wave-function QM (discuss all 3 applications (HK, KS, TD))
	# Explain what is the response function and describe it in the context of conceptual DFT (~~describe it~~ with examples from the course notes, and stress the LRF with mesomeric and inductive effect)		# Explain what is the response function and describe it in the context of conceptual DFT (support your answer with examples from the course notes and stress the LRF part by showing its connection with mesomeric and inductive effect)

	=== Augustus 2022 ===		=== Augustus 2022 ===

R0973328: /* afternoon */

2024-01-26T17:27:18Z

afternoon

← Oudere versie		Versie van 26 jan 2024 19:27
Regel 10:		Regel 10:
	# What is the linear response functional, what is the chemical significance in conceptual DFT and explain the connection with TDDFT (how it is used for determining excitation energies)		# What is the linear response functional, what is the chemical significance in conceptual DFT and explain the connection with TDDFT (how it is used for determining excitation energies)
	===afternoon===		===afternoon===
	# Discuss the variational principle in the context of DFT and compare it to wave-function QM (discuss all 3 ~~types~~ (HK, KS, TD))		# Discuss the variational principle in the context of DFT and compare it to wave-function QM (discuss all 3 applications (HK, KS, TD))
	# Explain what is the response function and describe it in the context of conceptual DFT (describe it with examples from the course notes, and stress the LRF with mesomeric and inductive effect)		# Explain what is the response function and describe it in the context of conceptual DFT (describe it with examples from the course notes, and stress the LRF with mesomeric and inductive effect)


	=== Augustus 2022 ===		=== Augustus 2022 ===

R0804512: /* Examenvragen */

2024-01-19T11:29:23Z

Examenvragen

← Oudere versie		Versie van 19 jan 2024 13:29
Regel 4:		Regel 4:

	==Examenvragen==		==Examenvragen==

			=== january 2024 ===
			===morning===
			# Give the definition of the exchange correlation functional, and describe the different levels of approximation (stress that the exact parts are larger than the approximated parts; LDA, GGA, meta GGA, hybrid)
			# What is the linear response functional, what is the chemical significance in conceptual DFT and explain the connection with TDDFT (how it is used for determining excitation energies)
			===afternoon===
			# Discuss the variational principle in the context of DFT and compare it to wave-function QM (discuss all 3 types (HK, KS, TD))
			# Explain what is the response function and describe it in the context of conceptual DFT (describe it with examples from the course notes, and stress the LRF with mesomeric and inductive effect)


	=== Augustus 2022 ===		=== Augustus 2022 ===

R0744698: Nieuwe pagina aangemaakt met 'Categorie:Machemie ==Vakinformatie== Dit vak wordt gegeven door Frank de Proft en Paul Geerlings, en bestaat uit 4 delen (1. Basics of DFT 2. Computational DFT...'

2022-09-07T16:47:10Z

Nieuwe pagina aangemaakt met 'Categorie:Machemie ==Vakinformatie== Dit vak wordt gegeven door Frank de Proft en Paul Geerlings, en bestaat uit 4 delen (1. Basics of DFT 2. Computational DFT...'

Nieuwe pagina

[[Categorie:Machemie]]
==Vakinformatie==
Dit vak wordt gegeven door Frank de Proft en Paul Geerlings, en bestaat uit 4 delen (1. Basics of DFT 2. Computational DFT 3. Conceptual DFT 4. Time-dependant DFT). Het examen is mondeling met schriftelijke voorbereiding en bestaat uit 3 vragen.

==Examenvragen==

=== Augustus 2022 ===
# Justify the use of the electron density as the central quality in quantum mechanics.
# What is the exchange-correlation functional? Discuss the levels of approximations. Is there an analogue for TDDFT?
# Compare Kohn-Sham and Hartree-Fock.