https://www.vasp.at/wiki/index.php?title=Category:Theory&feed=atom&action=history
Category:Theory - Revision history
2024-03-28T12:09:36Z
Revision history for this page on the wiki
MediaWiki 1.40.1
https://www.vasp.at/wiki/index.php?title=Category:Theory&diff=22754&oldid=prev
Vaspmaster at 17:09, 9 November 2023
2023-11-09T17:09:34Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 17:09, 9 November 2023</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>To [[:Category:Electronic minimization|determine the electronic ground state]], VASP makes use of efficient iterative matrix [[ALGO|diagonalization techniques]], like the residual-minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay [[:Category:Density mixing|density mixing]] schemes to speed up the self-consistency cycle.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>To [[:Category:Electronic minimization|determine the electronic ground state]], VASP makes use of efficient iterative matrix [[ALGO|diagonalization techniques]], like the residual-minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay [[:Category:Density mixing|density mixing]] schemes to speed up the self-consistency cycle.</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">[[#KnownIssue1| test]]</del></div></td><td colspan="2" class="diff-side-added"></td></tr>
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Vaspmaster
https://www.vasp.at/wiki/index.php?title=Category:Theory&diff=22753&oldid=prev
Vaspmaster at 17:09, 9 November 2023
2023-11-09T17:09:01Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 17:09, 9 November 2023</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>To [[:Category:Electronic minimization|determine the electronic ground state]], VASP makes use of efficient iterative matrix [[ALGO|diagonalization techniques]], like the residual-minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay [[:Category:Density mixing|density mixing]] schemes to speed up the self-consistency cycle.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>To [[:Category:Electronic minimization|determine the electronic ground state]], VASP makes use of efficient iterative matrix [[ALGO|diagonalization techniques]], like the residual-minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay [[:Category:Density mixing|density mixing]] schemes to speed up the self-consistency cycle.</div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">[[#KnownIssue1| test]]</ins></div></td></tr>
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Vaspmaster
https://www.vasp.at/wiki/index.php?title=Category:Theory&diff=16665&oldid=prev
Huebsch at 13:32, 8 April 2022
2022-04-08T13:32:26Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<col class="diff-marker" />
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 13:32, 8 April 2022</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>The Vienna ab-initio simulation package (VASP) is a computer program for atomic scale materials modeling, e.g., electronic-structure calculations and [[:Category:Molecular dynamics|quantum-mechanical molecular dynamics]], from first principles.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>The Vienna ab-initio simulation package (VASP) is a computer program for atomic scale materials modeling, e.g., electronic-structure calculations and [[:Category:Molecular dynamics|quantum-mechanical molecular dynamics]], from first principles.</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>VASP computes an approximate solution to the many-body Schrödinger equation, either within density-functional theory (DFT), solving the Kohn-Sham (KS) equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. [[:Category:Hybrid functionals|Hybrid functionals]] that mix the Hartree-Fock approach with density-functional theory are implemented as well. Furthermore, Green’s functions methods based on [[:Category:Many-body perturbation theory|many-body perturbation theory]] are available in VASP. For instance, the [[:Category:GW <del style="font-weight: bold; text-decoration: none;">method</del>|GW method]], random-phase approximation, 2nd-order Møller-Plesset, [[:Category:Bethe-Salpeter equations|Bethe-Salpeter equations]], and more.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>VASP computes an approximate solution to the many-body Schrödinger equation, either within density-functional theory (DFT), solving the Kohn-Sham (KS) equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. [[:Category:Hybrid functionals|Hybrid functionals]] that mix the Hartree-Fock approach with density-functional theory are implemented as well. Furthermore, Green’s functions methods based on [[:Category:Many-body perturbation theory|many-body perturbation theory]] are available in VASP. For instance, the [[:Category:GW|GW method]], random-phase approximation, 2nd-order Møller-Plesset, [[:Category:Bethe-Salpeter equations|Bethe-Salpeter equations]], and more.</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane-wave basis sets. The interactions between the electrons and ions are described using [[Available PAW potentials|norm-conserving or ultrasoft pseudopotentials]], or the [[:Category:Projector-augmented-wave method|projector-augmented-wave method]].</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane-wave basis sets. The interactions between the electrons and ions are described using [[Available PAW potentials|norm-conserving or ultrasoft pseudopotentials]], or the [[:Category:Projector-augmented-wave method|projector-augmented-wave method]].</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>To [[:Category:Electronic minimization|determine the electronic ground state]], VASP makes use of efficient iterative matrix [[ALGO|diagonalization techniques]], like the residual-minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay [[:Category:Density mixing|density mixing]] schemes to speed up the self-consistency cycle.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>To [[:Category:Electronic minimization|determine the electronic ground state]], VASP makes use of efficient iterative matrix [[ALGO|diagonalization techniques]], like the residual-minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay [[:Category:Density mixing|density mixing]] schemes to speed up the self-consistency cycle.</div></td></tr>
</table>
Huebsch
https://www.vasp.at/wiki/index.php?title=Category:Theory&diff=15989&oldid=prev
Huebsch at 12:40, 7 April 2022
2022-04-07T12:40:03Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 12:40, 7 April 2022</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l3">Line 3:</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>VASP computes an approximate solution to the many-body Schrödinger equation, either within density-functional theory (DFT), solving the Kohn-Sham (KS) equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. [[:Category:Hybrid functionals|Hybrid functionals]] that mix the Hartree-Fock approach with density-functional theory are implemented as well. Furthermore, Green’s functions methods based on [[:Category:Many-body perturbation theory|many-body perturbation theory]] are available in VASP. For instance, the [[:Category:GW method|GW method]], random-phase approximation, 2nd-order Møller-Plesset, [[:Category:Bethe-Salpeter equations|Bethe-Salpeter equations]], and more.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>VASP computes an approximate solution to the many-body Schrödinger equation, either within density-functional theory (DFT), solving the Kohn-Sham (KS) equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. [[:Category:Hybrid functionals|Hybrid functionals]] that mix the Hartree-Fock approach with density-functional theory are implemented as well. Furthermore, Green’s functions methods based on [[:Category:Many-body perturbation theory|many-body perturbation theory]] are available in VASP. For instance, the [[:Category:GW method|GW method]], random-phase approximation, 2nd-order Møller-Plesset, [[:Category:Bethe-Salpeter equations|Bethe-Salpeter equations]], and more.</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane-wave basis sets. The interactions between the electrons and ions are described using [[Available PAW potentials|norm-conserving or ultrasoft pseudopotentials]], or the [[:Category:<del style="font-weight: bold; text-decoration: none;">PAW </del>method|projector-augmented-wave method]].</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane-wave basis sets. The interactions between the electrons and ions are described using [[Available PAW potentials|norm-conserving or ultrasoft pseudopotentials]], or the [[:Category:<ins style="font-weight: bold; text-decoration: none;">Projector-augmented-wave </ins>method|projector-augmented-wave method]].</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>To [[:Category:Electronic minimization|determine the electronic ground state]], VASP makes use of efficient iterative matrix [[ALGO|diagonalization techniques]], like the residual-minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay [[:Category:Density mixing|density mixing]] schemes to speed up the self-consistency cycle.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>To [[:Category:Electronic minimization|determine the electronic ground state]], VASP makes use of efficient iterative matrix [[ALGO|diagonalization techniques]], like the residual-minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay [[:Category:Density mixing|density mixing]] schemes to speed up the self-consistency cycle.</div></td></tr>
</table>
Huebsch
https://www.vasp.at/wiki/index.php?title=Category:Theory&diff=15988&oldid=prev
Huebsch at 12:39, 7 April 2022
2022-04-07T12:39:22Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 12:39, 7 April 2022</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>The Vienna ab-initio simulation package (VASP) is a computer program for atomic scale materials modeling, e.g., electronic-structure calculations and [[:Category:Molecular dynamics|quantum-mechanical molecular dynamics]], from first principles.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>The Vienna ab-initio simulation package (VASP) is a computer program for atomic scale materials modeling, e.g., electronic-structure calculations and [[:Category:Molecular dynamics|quantum-mechanical molecular dynamics]], from first principles.</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>VASP computes an approximate solution to the many-body Schrödinger equation, either within density-functional theory (DFT), solving the Kohn-Sham (KS) equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. [[:Category:Hybrid functionals|Hybrid functionals]] that mix the Hartree-Fock approach with density-functional theory are implemented as well. Furthermore, Green’s functions methods based on [[:Category:Many-body perturbation theory|many-body perturbation theory]] are available in VASP. For instance, the [[:Category:GW method|GW method]], random-phase approximation, 2nd-order Møller-Plesset, [[:Category:Bethe-Salpeter <del style="font-weight: bold; text-decoration: none;">equation</del>|Bethe-Salpeter <del style="font-weight: bold; text-decoration: none;">equation</del>]], and more.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>VASP computes an approximate solution to the many-body Schrödinger equation, either within density-functional theory (DFT), solving the Kohn-Sham (KS) equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. [[:Category:Hybrid functionals|Hybrid functionals]] that mix the Hartree-Fock approach with density-functional theory are implemented as well. Furthermore, Green’s functions methods based on [[:Category:Many-body perturbation theory|many-body perturbation theory]] are available in VASP. For instance, the [[:Category:GW method|GW method]], random-phase approximation, 2nd-order Møller-Plesset, [[:Category:Bethe-Salpeter <ins style="font-weight: bold; text-decoration: none;">equations</ins>|Bethe-Salpeter <ins style="font-weight: bold; text-decoration: none;">equations</ins>]], and more.</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane-wave basis sets. The interactions between the electrons and ions are described using [[Available PAW potentials|norm-conserving or ultrasoft pseudopotentials]], or the [[:Category:PAW method|projector-augmented-wave method]].</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane-wave basis sets. The interactions between the electrons and ions are described using [[Available PAW potentials|norm-conserving or ultrasoft pseudopotentials]], or the [[:Category:PAW method|projector-augmented-wave method]].</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>To [[:Category:Electronic minimization|determine the electronic ground state]], VASP makes use of efficient iterative matrix [[ALGO|diagonalization techniques]], like the residual-minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay [[:Category:Density mixing|density mixing]] schemes to speed up the self-consistency cycle.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>To [[:Category:Electronic minimization|determine the electronic ground state]], VASP makes use of efficient iterative matrix [[ALGO|diagonalization techniques]], like the residual-minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay [[:Category:Density mixing|density mixing]] schemes to speed up the self-consistency cycle.</div></td></tr>
</table>
Huebsch
https://www.vasp.at/wiki/index.php?title=Category:Theory&diff=14902&oldid=prev
Huebsch: Huebsch moved page Theory to Category:Theory
2022-04-06T07:20:12Z
<p>Huebsch moved page <a href="/wiki/index.php/Theory" class="mw-redirect" title="Theory">Theory</a> to <a href="/wiki/index.php/Category:Theory" title="Category:Theory">Category:Theory</a></p>
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<td colspan="1" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="1" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 07:20, 6 April 2022</td>
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Huebsch
https://www.vasp.at/wiki/index.php?title=Category:Theory&diff=14901&oldid=prev
Huebsch: Created page with "The Vienna ab-initio simulation package (VASP) is a computer program for atomic scale materials modeling, e.g., electronic-structure calculations and :Category:Molecular dyn..."
2022-04-06T07:19:34Z
<p>Created page with "The Vienna ab-initio simulation package (VASP) is a computer program for atomic scale materials modeling, e.g., electronic-structure calculations and :Category:Molecular dyn..."</p>
<p><b>New page</b></p><div>The Vienna ab-initio simulation package (VASP) is a computer program for atomic scale materials modeling, e.g., electronic-structure calculations and [[:Category:Molecular dynamics|quantum-mechanical molecular dynamics]], from first principles.<br />
<br />
VASP computes an approximate solution to the many-body Schrödinger equation, either within density-functional theory (DFT), solving the Kohn-Sham (KS) equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. [[:Category:Hybrid functionals|Hybrid functionals]] that mix the Hartree-Fock approach with density-functional theory are implemented as well. Furthermore, Green’s functions methods based on [[:Category:Many-body perturbation theory|many-body perturbation theory]] are available in VASP. For instance, the [[:Category:GW method|GW method]], random-phase approximation, 2nd-order Møller-Plesset, [[:Category:Bethe-Salpeter equation|Bethe-Salpeter equation]], and more.<br />
<br />
In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane-wave basis sets. The interactions between the electrons and ions are described using [[Available PAW potentials|norm-conserving or ultrasoft pseudopotentials]], or the [[:Category:PAW method|projector-augmented-wave method]].<br />
<br />
To [[:Category:Electronic minimization|determine the electronic ground state]], VASP makes use of efficient iterative matrix [[ALGO|diagonalization techniques]], like the residual-minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled with highly efficient Broyden and Pulay [[:Category:Density mixing|density mixing]] schemes to speed up the self-consistency cycle.</div>
Huebsch