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- 14:19, 26 February 2025 Csheldon talk contribs uploaded File:Hyperfine coupling.png
- 10:57, 26 February 2025 Csheldon talk contribs created page File:Spin energy split new colours.png (Illustration showing how the energy difference between the spin up and down electrons changes with increasing magnetic field strength. This results in a slight difference in population between the up and down states, the lower energy one being more populated.)
- 10:57, 26 February 2025 Csheldon talk contribs uploaded File:Spin energy split new colours.png (Illustration showing how the energy difference between the spin up and down electrons changes with increasing magnetic field strength. This results in a slight difference in population between the up and down states, the lower energy one being more populated.)
- 09:05, 26 February 2025 Csheldon talk contribs created page Construction:Hyperfine coupling calculations (Created page with "==Hyperfine coupling== The hyperfine coupling constants are calculated using {{TAG|LHYPERFINE}}, i.e. the hyperfine splitting {{Cite|szasz:prb:2013}}. Specifically, the coupling between the nuclear magnetic dipole moment and the magnetic field generated by the electrons (or nuclear spin-electron spin coupling) is referred to. For the interaction between the nuclear quadrupole moment and the electric field gradient, see {{TAG|LEFG}} and the description in insert link ba...")
- 15:42, 24 February 2025 Csheldon talk contribs moved page Constrained molecuar dynamics calculations to Constrained molecular dynamics calculations (Misspelled title)
- 14:52, 24 February 2025 Csheldon talk contribs created page Construction:NMR (Created page with "Many nuclei have an inherent, non-zero spin '''I''' and therefore a magnetic dipole moment '''μ''', conventionally along the z-axis: :<math> \mu_z = \gamma \textbf{I}_z </math> In the absence of a magnetic field, these are degenerate states. When an external magnetic field '''B'''<sub>ext</sub> is applied, the energy difference between two states is given by the following equation: :<math> \Delta E = \gamma \hbar \textbf{B}_{ext} </math> Conventionally, the z-axis...")
- 14:06, 12 February 2025 Csheldon talk contribs created page Construction:JCARBZ (Redirected page to JCARBX) Tag: New redirect
- 14:06, 12 February 2025 Csheldon talk contribs created page Construction:JCARBY (Redirected page to JCARBX) Tag: New redirect
- 14:05, 12 February 2025 Csheldon talk contribs created page Construction:JCARBX (Created page with "To be written")
- 13:24, 12 February 2025 Csheldon talk contribs created page Construction:LWRTCUR (Created page with "{{TAGDEF|LWRTCUR|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: The {{TAG|LWRTCUR}} calculates the electronic current ---- For {{TAG|LWRTCUR}}=.TRUE., the electronic current is printed out to {{TAG|JCARBX}}, {{TAG|JCARBY}}, and {{TAG|JCARBZ}}. The EFG tensors are symmetric. The principal components ''V''<sub>ii</sub> and asymmetry parameter η are printed for each atom. Following convention the principal components ''V''<sub>ii</sub> are ordered such that: :<math...")
- 16:05, 30 October 2024 Csheldon talk contribs uploaded a new version of File:Metadynamics.png (Corrected colour for line 7)
- 16:52, 29 October 2024 Csheldon talk contribs created page File:Metadynamics.png
- 16:52, 29 October 2024 Csheldon talk contribs uploaded File:Metadynamics.png
- 12:23, 18 October 2024 Csheldon talk contribs moved page Category:Blue-moon ensemble to Construction:Blue-moon ensemble (Misspelled title)
- 12:06, 18 October 2024 Csheldon talk contribs moved page Blue-moon ensemble to Category:Blue-moon ensemble
- 08:05, 18 October 2024 Csheldon talk contribs created page File:Idm single image.png (step d IDM plot from Tomas Bucko)
- 08:05, 18 October 2024 Csheldon talk contribs uploaded File:Idm single image.png (step d IDM plot from Tomas Bucko)
- 08:05, 18 October 2024 Csheldon talk contribs created page File:IDM.png (IDM plot from Tomas Bucko)
- 08:05, 18 October 2024 Csheldon talk contribs uploaded File:IDM.png (IDM plot from Tomas Bucko)
- 08:04, 18 October 2024 Csheldon talk contribs created page File:IRC.png (IRC plot from Tomas Bucko)
- 08:04, 18 October 2024 Csheldon talk contribs uploaded File:IRC.png (IRC plot from Tomas Bucko)
- 09:14, 15 October 2024 Csheldon talk contribs created page File:NEB.png
- 09:14, 15 October 2024 Csheldon talk contribs uploaded File:NEB.png
- 08:26, 15 October 2024 Csheldon talk contribs uploaded a new version of File:Transition state pathway.png
- 07:27, 15 October 2024 Csheldon talk contribs uploaded a new version of File:Transition state pathway.png
- 07:14, 15 October 2024 Csheldon talk contribs uploaded a new version of File:Transition state pathway.png
- 15:04, 14 October 2024 Csheldon talk contribs created page File:Transition state pathway.png (Cl- + CH3Cl --> ClCH3 + Cl- reaction profile with reactants and products)
- 15:04, 14 October 2024 Csheldon talk contribs uploaded File:Transition state pathway.png (Cl- + CH3Cl --> ClCH3 + Cl- reaction profile with reactants and products)
- 11:40, 10 October 2024 Csheldon talk contribs moved page Construction:VASP for chemists to Construction:VASP from Gaussian type orbitals
- 13:53, 13 August 2024 Csheldon talk contribs moved page Construction:Born effective charges to Construction:VASP for chemists
- 12:43, 13 August 2024 Csheldon talk contribs moved page Construction:Pulay stress to Pulay stress
- 12:42, 13 August 2024 Csheldon talk contribs moved page Construction:Volume relaxation to Volume relaxation (Finished - ready to be move from construction)
- 12:20, 31 July 2024 Csheldon talk contribs uploaded a new version of File:Shape pulay grids.png
- 12:20, 31 July 2024 Csheldon talk contribs uploaded a new version of File:Pulay stress grids.png
- 15:20, 30 July 2024 Csheldon talk contribs created page Construction:Born effective charges (Created page with "Born effective charges # https://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.6224 Equation: ::<math> Z_{\kappa,\beta\alpha}^* =\Omega_0\frac{\partial \mathcal{P}_{\mathrm{mac},\beta}}{\partial \tau_{\kappa,\alpha}(\textbf{q=0})} =\Omega_0\frac{\partial F_{\kappa,\alpha}}{\partial \mathcal{E}_\beta} \qquad {\alpha,\beta=x,y,z,}. </math> # https://journals.aps.org/prb/abstract/10.1103/PhysRevB.55.10355 = Introduction = Insert something from paper/ thesis then...")
- 15:07, 30 July 2024 Csheldon talk contribs created page Born effective charges (Created page with "Born effective charges https://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.6224 Equation: ::<math> Z_{\kappa,\beta\alpha}=\Omega_0 \epsilon^\infty_{ij}=\delta_{ij}+ \frac{4\pi}{\epsilon_0}\frac{\partial P_i}{\partial \mathcal{E}_j} \qquad {i,j=x,y,z}. </math> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.55.10355 = Introduction = Insert something from paper/ thesis then edit MIND THAT VASP outputs it oddly? = Calculating = Taken from Dielctric...")
- 15:03, 29 July 2024 Csheldon talk contribs uploaded a new version of File:Pulay stress grids.png (added lattice parameters)
- 14:35, 29 July 2024 Csheldon talk contribs uploaded a new version of File:Pulay stress grids.png (Added a few more labels)
- 14:29, 29 July 2024 Csheldon talk contribs uploaded a new version of File:Shape pulay grids.png (add lattice vectors)
- 13:59, 29 July 2024 Csheldon talk contribs created page File:Shape pulay grids.png (Change in G-vectors when shape changes and is reset)
- 13:59, 29 July 2024 Csheldon talk contribs uploaded File:Shape pulay grids.png (Change in G-vectors when shape changes and is reset)
- 09:23, 29 July 2024 Csheldon talk contribs created page File:Pulay stress grids.png (New .png version Illustration of volume change on grids, plane wave cutoff, and number of plane waves.)
- 09:23, 29 July 2024 Csheldon talk contribs uploaded File:Pulay stress grids.png (New .png version Illustration of volume change on grids, plane wave cutoff, and number of plane waves.)
- 15:56, 25 July 2024 Csheldon talk contribs created page File:Pulay Stress Grids.jpg (Illustration of volume change on grids, plane wave cutoff, and number of plane waves.)
- 15:56, 25 July 2024 Csheldon talk contribs uploaded File:Pulay Stress Grids.jpg (Illustration of volume change on grids, plane wave cutoff, and number of plane waves.)
- 15:37, 25 July 2024 Csheldon talk contribs created page Construction:Volume relaxation (Created page with "Pulay stress is unphysical stress coming from unconverged calculations with respect to basis set. It distorts the cell structure, decreasing it from the equilibrium volume and resulting in jagged energy vs. volume curves, cf. Figures 1 and 2. In this article, the computational origin of this is briefly discussed, and then solutions for correcting the Pulay stress. It is important to note that problems due to the Pulay stress can often be neglected if only volume-conservi...")
- 09:55, 18 July 2024 Csheldon talk contribs uploaded a new version of File:Pressure energy volume.png
- 09:52, 18 July 2024 Csheldon talk contribs uploaded a new version of File:ENCUT comp.png
- 09:52, 18 July 2024 Csheldon talk contribs uploaded a new version of File:Kpoint comp.png
- 12:40, 17 July 2024 Csheldon talk contribs uploaded a new version of File:Pressure energy volume.png (Changed min to eq and stated that it is absolute pressure, not pressure that is plotted)
