SOF-7063: new documentation on DFT+U and Hubbard parameter calculation

.gitmodules

@@ -1,3 +1,3 @@
 [submodule "esse"]
 	path = data/esse
-	url = https://github.com/Exabyte-io/exabyte-esse.git
+	url = https://github.com/Exabyte-io/esse.git

README.md

@@ -106,7 +106,7 @@ Leave more than one empty line (2-3) when "coming back" to higher-level header f
 
 #### Admonition Styles
 
-There are multiple [admonition](https://squidfunk.github.io/mkdocs-material/extensions/admonition/) classes available in MKDocs: tip (green), warning (orange), error (red), note (blue), and many others. To insert them in documentation pages, enter them with the following style:
+There are multiple [admonition](https://squidfunk.github.io/mkdocs-material/reference/admonitions/) classes available in MKDocs: tip (green), warning (orange), error (red), note (blue), and many others. To insert them in documentation pages, enter them with the following style:
 
 ```text
 !!!tip "Unused credits"

lang/en/docs/tutorials/dft/electronic/hubbard.json

@@ -0,0 +1,153 @@
+{
+    "descriptionLinks": [
+        "DFT+U and Hubbard parameter Calculation in Quantum Espresso: https://docs.mat3ra.com/tutorials/dft/electronic/hubbard/"
+    ],
+    "description": "In this tutorial, we demonstrate calculation of Hubbard U parameters from the first principles, using Quantum Espresso hp.x implementation of linear response theorem. First we create a workflow unit to run DFT+U calculation, then we add another unit to run hp.x calculation. We have chosen FeO as our material for this example. We first run pw scf calculation using default values U values (1 eV) for Fe 3d and O 2p orbitals. After the job is finished, the obtained Hubbard parameters are shown in the Results tab of our web interface.",
+    "tags": [
+        {
+            "...": "../../../metadata/general.json#/tags"
+        },
+        {
+            "...": "../../../models-directory/dft.json#/tags"
+        },
+        {
+            "...": "../../../software-directory/modeling/quantum-espresso.json#/tags"
+        },
+        "correlation",
+        "Hubbard"
+    ],
+    "title": "Mat3ra Tutorial: DFT+U and Hubbard parameter Calculation in Quantum Espresso",
+    "youTubeCaptions": [
+        {
+            "text": "Tutorial on Hubbard parameter calculation",
+            "startTime": "00:00:00.000",
+            "endTime": "00:00:02.000"
+        },
+        {
+            "text": "First navigate to workflow page and create new workflow",
+            "startTime": "00:00:02.250",
+            "endTime": "00:00:05.500"
+        },
+        {
+            "text": "Expand details pane",
+            "startTime": "00:00:08.000",
+            "endTime": "00:00:09.500"
+        },
+        {
+            "text": "Select Quantum Espresso version 7.2",
+            "startTime": "00:00:10.000",
+            "endTime": "00:00:12.500"
+        },
+        {
+            "text": "Click edit unit",
+            "startTime": "00:00:13.000",
+            "endTime": "00:00:14.000"
+        },
+        {
+            "text": "Expand details and select Hubbard U template",
+            "startTime": "00:00:14.500",
+            "endTime": "00:00:17.500"
+        },
+        {
+            "text": "Close unit modal",
+            "startTime": "00:00:18.000",
+            "endTime": "00:00:19.500"
+        },
+        {
+            "text": "Add new execution unit",
+            "startTime": "00:00:20.000",
+            "endTime": "00:00:22.000"
+        },
+        {
+            "text": "Edit second unit",
+            "startTime": "00:00:23.000",
+            "endTime": "00:00:24.500"
+        },
+        {
+            "text": "Expand details and select HP dot X executable",
+            "startTime": "00:00:26.000",
+            "endTime": "00:00:29.000"
+        },
+        {
+            "text": "Close unit modal",
+            "startTime": "00:00:29.500",
+            "endTime": "00:00:31.000"
+        },
+        {
+            "text": "Let's rename workflow to Hubbard",
+            "startTime": "00:00:31.500",
+            "endTime": "00:00:34.000"
+        },
+        {
+            "text": "Save and exit workflow",
+            "startTime": "00:00:35.000",
+            "endTime": "00:00:37.000"
+        },
+        {
+            "text": "Navigate to jobs page",
+            "startTime": "00:00:41.000",
+            "endTime": "00:00:43.000"
+        },
+        {
+            "text": "Create new job",
+            "startTime": "00:00:45.500",
+            "endTime": "00:00:47.000"
+        },
+        {
+            "text": "Select material",
+            "startTime": "00:00:50.500",
+            "endTime": "00:00:51.500"
+        },
+        {
+            "text": "Here we choose iron oxide",
+            "startTime": "00:00:54.000",
+            "endTime": "00:00:56.500"
+        },
+        {
+            "text": "Select workflow",
+            "startTime": "00:00:59.000",
+            "endTime": "00:00:60.000"
+        },
+        {
+            "text": "Navigate to important settings tab",
+            "startTime": "00:01:07.000",
+            "endTime": "00:01:09.500"
+        },
+        {
+            "text": "Scroll down to Hubbard section",
+            "startTime": "00:01:10.000",
+            "endTime": "00:01:11.500"
+        },
+        {
+            "text": "Add or modify atomic species, orbital, and initial Hubbard U values",
+            "startTime": "00:01:12.000",
+            "endTime": "00:01:16.000"
+        },
+        {
+            "text": "Go to compute tab",
+            "startTime": "00:01:17.000",
+            "endTime": "00:01:18.500"
+        },
+        {
+            "text": "Select at least two cores",
+            "startTime": "00:01:20.500",
+            "endTime": "00:01:22.000"
+        },
+        {
+            "text": "Save and exit job",
+            "startTime": "00:01:22.500",
+            "endTime": "00:01:24.500"
+        },
+        {
+            "text": "Submit job to run calculation",
+            "startTime": "00:01:28.000",
+            "endTime": "00:01:29.250"
+        },
+        {
+            "text": "Once job is complete, Hubbard parameters are shown in results tab",
+            "startTime": "00:01:29.500",
+            "endTime": "00:01:31.000"
+        }
+    ],
+    "youTubeId": "Uh9OWJHKlQY"
+}

lang/en/docs/tutorials/dft/electronic/hubbard.md

@@ -0,0 +1,44 @@
+# DFT+U and Hubbard parameter calculation in Quantum Espresso
+
+In this tutorial we demonstrate how to perform DFT+U calculation, followed by
+calculation of Hubbard parameter using Quantum Espresso simulation engine on our
+web platform.
+
+!!!warning
+    Here we will follow the latest DFT+U syntax and method introduced in Quantum
+    Espresso version `7.1`. The new template (syntax) **pw_scf_dft_u** is only
+    available to Quantum Espresso version `7.1` or above. If the user would like
+    to use old syntax, please select Quantum Espresso version `7.0` or below,
+    and use **pw_scf_dft_u_legacy**.
+
+1. Navigate to workflow page from the sidebar, and create new workflow. Expand
+details section and select Quantum Espresso version `7.2` from the drop-down.
+
+2. Click **Edit** button on the default **pw_scf** workflow unit. Expand details
+pane in the unit modal, and select **pw_scf_dft_u** flavor/ template. Close the
+unit modal.
+
+3. Navigate to **Important Settings** tab, and scroll down to **hubbard**
+section. Here we are able to specify the Hubbard U values specific to atomic
+species and orbital (Hubbard manifold). You can add new or delete a row in the
+Hubbard card.
+
+4. We can use this workflow to run DFT+U PWscf calculation.
+
+## Calculation of Hubbard parameters
+
+Hubbard parameters can be obtained from the *first principles*. We will use
+Quantum Espresso `hp.x` implementation of Linear Response theorem[^1]. For this,
+we need to add new execution unit to our workflow. Click the edit unit button,
+and select `hp.x` executable. The `q`-grid for `hp.x` can be modified in the
+important settings.
+
+In the below animation, we go through an example calculation.
+
+<div class="video-wrapper">
+<iframe class="gifffer" width="100%" height="100%" src="https://www.youtube.com/embed/Uh9OWJHKlQY" frameborder="0" allow="accelerometer; autoplay; encrypted-media; gyroscope; picture-in-picture" allowfullscreen></iframe>
+</div>
+
+## References
+
+[^1]: [HP – A code for the calculation of Hubbard parameters using density-functional perturbation theory, I. Timrov, N. Marzari, M. Cococcioni, Computer Physics Communications, **279**, 108455 (2022)](https://doi.org/10.1016/j.cpc.2022.108455).

lang/en/docs/tutorials/dft/electronic/overview.md

@@ -24,15 +24,21 @@ We review the steps involved in the calculation and visualization of the [Fermi
 
 ## [HSE Calculations](hse-vasp-bg.md)
 
-[In other tutorial](hse-vasp-bg.md), we demonstrate how the use of the hybrid HSE functional can yield more accurate results for the example case of a band-gap computation with [VASP](../../../software-directory/modeling/vasp/overview.md). 
+[In other tutorial](hse-vasp-bg.md), we demonstrate how the use of the hybrid HSE functional can yield more accurate results for the example case of a band-gap computation with [VASP](../../../software-directory/modeling/vasp/overview.md).
 
 A similar Band Gap calculation with Quantum ESPRESSO is [available here](hse-qe-bg.md). And for the Band Structure - in [this tutorial](hse-qe-bs.md).
 
 ## GW Calculations
 
 This [tutorial](gw-vasp-bg.md) illustrates how the results for the Band Gap can be more accurate through the use of the [GW Approximation](../../../models-directory/dft/notes.md#the-gw-approximation).
- 
+
 ## Valence Band Offset
 
 We show how to calculate the [valence band offset](../../../properties-directory/scalar/valence-band-offset.md) for a
 heterostructure using the potential lineup method in [this tutorial](valence-band-offset.md).
+
+## DFT+U calculation and Hubbard Parameters
+
+In [this tutorial](hubbard.md) we show how to perform DFT+U calculation in
+Quantum Espresso. We also show calculation of Hubbard parameters from the
+*first principles*.

mkdocs.yml

@@ -148,6 +148,7 @@ nav:
                 - Electronic density mesh:                 tutorials/dft/electronic/electronic-density-mesh.md
                 - Fermi Surface:                           tutorials/dft/electronic/fermi-surface.md
                 - Valence Band Offset:                     tutorials/dft/electronic/valence-band-offset.md
+                - Hubbard U (QE):                          tutorials/dft/electronic/hubbard.md
             - Vibrational Prop.:
                 - Overview:                              tutorials/dft/vibrational/overview.md
                 - Zero Point Energy:                     tutorials/dft/vibrational/zero-point-energy.md

scripts/video-manager.py

@@ -51,7 +51,7 @@ def get_text_to_speech_api_client():
     """
     Returns TextToSpeech API client.
     """
-    return texttospeech.TextToSpeechClient.from_service_account_file(SERVICE_ACCOUNT_KEY_FILE.name)
+    return texttospeech.TextToSpeechClient.from_service_account_file(SERVICE_ACCOUNT_KEY_FILE)
 
 
 def get_youtube_api_client():