Quasi-particle properties - Revision history

Daniele: /* The HF approximation (yambo -x) */

2017-03-23T09:49:09Z

The HF approximation (yambo -x)

← Older revision		Revision as of 09:49, 23 March 2017
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	and hence they will differ from a standard self-consistent HF calculation.		and hence they will differ from a standard self-consistent HF calculation.
	Let's start by building up the input file for an HF calculation by ~~typying~~:		Let's start by building up the input file for an HF calculation by typing:

	~~<code>~~yambo -x -V all -F hf.in ~~</code>~~		yambo -x -V all -F hf.in

Daniele: /* The HF approximation (yambo -x) */

2017-03-22T18:19:29Z

The HF approximation (yambo -x)

← Older revision		Revision as of 18:19, 22 March 2017
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	== The HF approximation (yambo -x) ==		== The HF approximation (yambo -x) ==
	As you have seen in the lectures or textbook the GW self-energy is separated into two components named exchange self-energy (Σx) and correlation self-energy (Σc).		As you have seen in the lectures or textbook the GW self-energy is separated into two components named exchange self-energy (Σx) and correlation self-energy (Σc):
	[[File:Sigma.png\|none\|200px\|caption]]		[[File:Sigma.png\|none\|200px\|caption]]
	We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).		We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).
	[[File:Sx.png\|none\|500px\|caption]]		[[File:Sx.png\|none\|500px\|caption]]
	It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies:		It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies:

	[[File:Ehf.png\|200px\|caption]]		[[File:Ehf.png\|200px\|caption]]

	and hence they will differ from a standard self-consistent HF calculation.		and hence they will differ from a standard self-consistent HF calculation.
	Let's start by building up the input file for an HF calculation by typying:		Let's start by building up the input file for an HF calculation by typying:

	<code>yambo -x -V all -F hf.in </code>		<code>yambo -x -V all -F hf.in </code>

Daniele: /* The HF approximation (yambo -x) */

2017-03-22T18:18:58Z

The HF approximation (yambo -x)

← Older revision		Revision as of 18:18, 22 March 2017
Line 19:		Line 19:
	We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).		We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).
	[[File:Sx.png\|none\|500px\|caption]]		[[File:Sx.png\|none\|500px\|caption]]
	It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies		It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies:
	[[File:Ehf.png\|200px\|~~Yambo tutorial image~~]]		[[File:Ehf.png\|200px\|caption]]
	and hence they will differ from a standard self-consistent HF calculation.		and hence they will differ from a standard self-consistent HF calculation.
	Let's start by building up the input file for an HF calculation by typying:		Let's start by building up the input file for an HF calculation by typying:

	<code>yambo -x -V all -F hf.in </code>		<code>yambo -x -V all -F hf.in </code>

Daniele: /* The HF approximation (yambo -x) */

2017-03-22T18:18:13Z

The HF approximation (yambo -x)

← Older revision		Revision as of 18:18, 22 March 2017
Line 19:		Line 19:
	We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).		We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).
	[[File:Sx.png\|none\|500px\|caption]]		[[File:Sx.png\|none\|500px\|caption]]
	It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies [[File:Ehf.png\|200px\|Yambo tutorial image]] and hence they will differ from a standard self-consistent HF calculation.		It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies
			[[File:Ehf.png\|200px\|Yambo tutorial image]]
			and hence they will differ from a standard self-consistent HF calculation.
	Let's start by building up the input file for an HF calculation by typying:		Let's start by building up the input file for an HF calculation by typying:

	<code>yambo -x -V all -F hf.in </code>		<code>yambo -x -V all -F hf.in </code>

Daniele: /* The HF approximation (yambo -x) */

2017-03-22T18:17:41Z

The HF approximation (yambo -x)

← Older revision		Revision as of 18:17, 22 March 2017
Line 19:		Line 19:
	We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).		We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).
	[[File:Sx.png\|none\|500px\|caption]]		[[File:Sx.png\|none\|500px\|caption]]
	It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies [[File:Ehf.png\|~~thumb~~\|Yambo tutorial image]] and hence they will differ from a standard self-consistent HF calculation.		It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies [[File:Ehf.png\|200px\|Yambo tutorial image]] and hence they will differ from a standard self-consistent HF calculation.
	Let's start by building up the input file for an HF calculation by typying:		Let's start by building up the input file for an HF calculation by typying:

	<code>yambo -x -V all -F hf.in </code>		<code>yambo -x -V all -F hf.in </code>

Daniele: /* The HF approximation (yambo -x) */

2017-03-22T18:17:05Z

The HF approximation (yambo -x)

← Older revision		Revision as of 18:17, 22 March 2017
Line 19:		Line 19:
	We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).		We start by evaluating the exchange Self-Energy and the corresponding Quasiparticle energies (Hartree-Fock energies).
	[[File:Sx.png\|none\|500px\|caption]]		[[File:Sx.png\|none\|500px\|caption]]
	It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies ~~(E=Eo+Σx-Vxc)~~ and hence they will differ from a standard self-consistent HF calculation.		It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies [[File:Ehf.png\|thumb\|Yambo tutorial image]] and hence they will differ from a standard self-consistent HF calculation.
	Let's start by building up the input file for an HF calculation by typying:		Let's start by building up the input file for an HF calculation by typying:

	<code>yambo -x -V all -F hf.in </code>		<code>yambo -x -V all -F hf.in </code>

Daniele: /* The HF approximation (yambo -x) */

2017-03-22T18:11:05Z

The HF approximation (yambo -x)

← Older revision		Revision as of 18:11, 22 March 2017
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	Let's start by building up the input file for an HF calculation by typying:		Let's start by building up the input file for an HF calculation by typying:

	<code>yambo -x -V all -F hf.in <code>		<code>yambo -x -V all -F hf.in </code>

Daniele: /* The HF approximation (yambo -x) */

2017-03-22T18:10:44Z

The HF approximation (yambo -x)

← Older revision		Revision as of 18:10, 22 March 2017
Line 22:		Line 22:
	Let's start by building up the input file for an HF calculation by typying:		Let's start by building up the input file for an HF calculation by typying:

	<code>yambo -x -V all -F hf.in<code>		<code>yambo -x -V all -F hf.in <code>

Daniele: /* The HF approximation (yambo -x) */

2017-03-22T18:10:16Z

The HF approximation (yambo -x)

← Older revision		Revision as of 18:10, 22 March 2017
Line 20:		Line 20:
	[[File:Sx.png\|none\|500px\|caption]]		[[File:Sx.png\|none\|500px\|caption]]
	It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies (E=Eo+Σx-Vxc) and hence they will differ from a standard self-consistent HF calculation.		It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies (E=Eo+Σx-Vxc) and hence they will differ from a standard self-consistent HF calculation.
	Let's start by building up the input file for an HF calculation:		Let's start by building up the input file for an HF calculation by typying:

	<code>yambo -x -V all -F hf.in<code>		<code>yambo -x -V all -F hf.in<code>

Daniele: /* The HF approximation (yambo -x) */

2017-03-22T18:07:25Z

The HF approximation (yambo -x)

← Older revision		Revision as of 18:07, 22 March 2017
Line 21:		Line 21:
	It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies (E=Eo+Σx-Vxc) and hence they will differ from a standard self-consistent HF calculation.		It is important to note that this way we are adding the HF contribution in a perturbative way to previously calculated DFT energies (E=Eo+Σx-Vxc) and hence they will differ from a standard self-consistent HF calculation.
	Let's start by building up the input file for an HF calculation:		Let's start by building up the input file for an HF calculation:
	yambo -x -V all -F hf.in		<code>yambo -x -V all -F hf.in<code>