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seongjoojung committed Aug 27, 2024
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2 changes: 1 addition & 1 deletion drafts/multivariable/index.html
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Expand Up @@ -53,7 +53,7 @@ <h1>Seongjoo Jung</h1>
<main style="display: block;">
<h2>1st Order and 2nd Order Multivariable Optimizations of DFT</h2>
<p class="date">
<time datetime="Sun Apr 14 2024 19:00:00 GMT-0500 (Central Daylight Time)">April 15, 2024</time>
<time datetime="Mon Apr 15 2024 09:00:00 GMT+0900 (Korean Standard Time)">April 15, 2024</time>
</p>
<p>Testing again</p>

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34 changes: 18 additions & 16 deletions index.html
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Expand Up @@ -53,24 +53,15 @@ <h2><a href="about" style="text-decoration:none; color: inherit">About me</a></h
<img style="max-width: 250px;" src="images/Seongjoo.jpg" alt="My Photo">
</aside>
<section>
<h2>Latest posts</h2>
<h2>Featured posts</h2>
<div>


<h3 style="display: inline;">VASP 6, vasp2cif and other updates</h3>
<p style="display: inline;" class="date">
&nbsp; <time datetime="Wed May 31 2023 16:31:40 GMT-0500 (Central Daylight Time)">March 31, 2024</time>
</p>
<p style="margin-top:6px; margin-bottom:6px;">Long time no post!</p>
<a href="/posts/update/">Read more</a>
<br>
<br>



<h3 style="display: inline;">Visualizing the Volta Potential in DFT calculations</h3>
<p style="display: inline;" class="date">
&nbsp; <time datetime="Wed May 31 2023 16:31:40 GMT-0500 (Central Daylight Time)">October 10, 2023</time>
&nbsp; <time datetime="Wed Nov 22 2023 09:46:23 GMT+0900 (Korean Standard Time)">October 10, 2023</time>
</p>
<p style="margin-top:6px; margin-bottom:6px;">Seeing the unseen, speaking the unspoken and transferring charges across vacuum</p>
<a href="/posts/volta-potential/">Read more</a>
Expand All @@ -79,23 +70,34 @@ <h3 style="display: inline;">Visualizing the Volta Potential in DFT calculations



<h3 style="display: inline;">Normal Mode Charges, Mode Oscillator Strengths and Ionic Contributions to Dielectric Constant</h3>


<h3 style="display: inline;">VASP Force Correction Patch: Tutorial</h3>
<p style="display: inline;" class="date">
&nbsp; <time datetime="Wed May 31 2023 16:31:40 GMT-0500 (Central Daylight Time)">July 19, 2023</time>
&nbsp; <time datetime="Wed Nov 22 2023 09:46:23 GMT+0900 (Korean Standard Time)">June 17, 2023</time>
</p>
<p style="margin-top:6px; margin-bottom:6px;">Practical guide to calculating them using the dynamical matrix and Born effective charges</p>
<a href="/posts/nmc-mos-icd/">Read more</a>
<p style="margin-top:6px; margin-bottom:6px;">How to use the force correction patch for VASP to simulate materials under constant electric field</p>
<a href="/posts/force-correction-tutorial/">Read more</a>
<br>
<br>




<h3 style="display: inline;">Understanding Thin Film (Ferroelectric) Capacitors</h3>
<p style="display: inline;" class="date">
&nbsp; <time datetime="Wed Nov 22 2023 09:46:23 GMT+0900 (Korean Standard Time)">June 7, 2023</time>
</p>
<p style="margin-top:6px; margin-bottom:6px;">Interactive explanation about depolarization fields in capacitors</p>
<a href="/posts/understanding-thin-film-capacitors/">Read more</a>
<br>
<br>




</div>


</section>
</main>
</main-container>
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2 changes: 1 addition & 1 deletion posts/first-post/index.html
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Expand Up @@ -53,7 +53,7 @@ <h1>Seongjoo Jung</h1>
<main style="display: block;">
<h2>First Post</h2>
<p class="date">
<time datetime="Tue May 30 2023 19:00:00 GMT-0500 (Central Daylight Time)">May 31, 2023</time>
<time datetime="Wed May 31 2023 09:00:00 GMT+0900 (Korean Standard Time)">May 31, 2023</time>
</p>
<p>This is the first post of the blog, which I hope to keep up and use it to communicate.</p>
<p>The blog was made with <a href="https://www.11ty.dev/">11ty</a> and helpful guide from <a href=https://www.digitalocean.com/community/tutorials/how-to-create-and-deploy-your-first-eleventy-website>digital ocean</a></p>
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8 changes: 4 additions & 4 deletions posts/force-correction-tutorial/index.html
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Expand Down Expand Up @@ -53,7 +53,7 @@ <h1>Seongjoo Jung</h1>
<main style="display: block;">
<h2>VASP Force Correction Patch: Tutorial</h2>
<p class="date">
<time datetime="Fri Jun 16 2023 19:00:00 GMT-0500 (Central Daylight Time)">June 17, 2023</time>
<time datetime="Sat Jun 17 2023 09:00:00 GMT+0900 (Korean Standard Time)">June 17, 2023</time>
</p>
<p>In this post, I'll explain how to use the constrained forces method in VASP to simulate constant electric field using the <a href="https://github.com/seongjoojung/VASP-force-correction-patch">force correction patch</a> from my github. Explanation on the background of this method can be found in my <a href="https://chemrxiv.org/engage/chemrxiv/article-details/63fd7308897b18336f3a59aa">recent manuscript</a>.</p>
<p>First, you need to calculate the Born effective charge tensor of your non-polar structure. For example, the non-polar structure of lead titanate would have following <code>CONTCAR:</code> (space group #123, P4/mmm)</p>
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14 changes: 7 additions & 7 deletions posts/index.html
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Expand Up @@ -53,7 +53,7 @@ <h2> Archive</h2>

<h3 style="display: inline;">VASP 6, vasp2cif and other updates</h3>
<p style="display: inline;" class="date">
&nbsp; <time datetime="Wed May 31 2023 17:37:31 GMT-0500 (Central Daylight Time)">March 31, 2024</time>
&nbsp; <time datetime="Wed Nov 22 2023 09:46:21 GMT+0900 (Korean Standard Time)">March 31, 2024</time>
</p>
<p style="margin-top:6px; margin-bottom:6px;">Long time no post!</p>
<a href="/posts/update/">Read more</a>
Expand All @@ -62,7 +62,7 @@ <h3 style="display: inline;">VASP 6, vasp2cif and other updates</h3>

<h3 style="display: inline;">Visualizing the Volta Potential in DFT calculations</h3>
<p style="display: inline;" class="date">
&nbsp; <time datetime="Wed May 31 2023 17:37:31 GMT-0500 (Central Daylight Time)">October 10, 2023</time>
&nbsp; <time datetime="Wed Nov 22 2023 09:46:21 GMT+0900 (Korean Standard Time)">October 10, 2023</time>
</p>
<p style="margin-top:6px; margin-bottom:6px;">Seeing the unseen, speaking the unspoken and transferring charges across vacuum</p>
<a href="/posts/volta-potential/">Read more</a>
Expand All @@ -71,7 +71,7 @@ <h3 style="display: inline;">Visualizing the Volta Potential in DFT calculations

<h3 style="display: inline;">Normal Mode Charges, Mode Oscillator Strengths and Ionic Contributions to Dielectric Constant</h3>
<p style="display: inline;" class="date">
&nbsp; <time datetime="Wed May 31 2023 17:37:31 GMT-0500 (Central Daylight Time)">July 19, 2023</time>
&nbsp; <time datetime="Wed Nov 22 2023 09:46:21 GMT+0900 (Korean Standard Time)">July 19, 2023</time>
</p>
<p style="margin-top:6px; margin-bottom:6px;">Practical guide to calculating them using the dynamical matrix and Born effective charges</p>
<a href="/posts/nmc-mos-icd/">Read more</a>
Expand All @@ -80,16 +80,16 @@ <h3 style="display: inline;">Normal Mode Charges, Mode Oscillator Strengths and

<h3 style="display: inline;">VASP Force Correction Patch: Tutorial</h3>
<p style="display: inline;" class="date">
&nbsp; <time datetime="Wed May 31 2023 17:37:31 GMT-0500 (Central Daylight Time)">June 17, 2023</time>
&nbsp; <time datetime="Wed Nov 22 2023 09:46:21 GMT+0900 (Korean Standard Time)">June 17, 2023</time>
</p>
<p style="margin-top:6px; margin-bottom:6px;">How to use the force correction patch for VASP to simulate materials under constant electric field (Basics)</p>
<p style="margin-top:6px; margin-bottom:6px;">How to use the force correction patch for VASP to simulate materials under constant electric field</p>
<a href="/posts/force-correction-tutorial/">Read more</a>
<br>
<br>

<h3 style="display: inline;">Understanding Thin Film (Ferroelectric) Capacitors</h3>
<p style="display: inline;" class="date">
&nbsp; <time datetime="Wed May 31 2023 17:37:31 GMT-0500 (Central Daylight Time)">June 7, 2023</time>
&nbsp; <time datetime="Wed Nov 22 2023 09:46:21 GMT+0900 (Korean Standard Time)">June 7, 2023</time>
</p>
<p style="margin-top:6px; margin-bottom:6px;">Interactive explanation about depolarization fields in capacitors</p>
<a href="/posts/understanding-thin-film-capacitors/">Read more</a>
Expand All @@ -98,7 +98,7 @@ <h3 style="display: inline;">Understanding Thin Film (Ferroelectric) Capacitors<

<h3 style="display: inline;">First Post</h3>
<p style="display: inline;" class="date">
&nbsp; <time datetime="Wed May 31 2023 17:37:31 GMT-0500 (Central Daylight Time)">May 31, 2023</time>
&nbsp; <time datetime="Wed Nov 22 2023 09:46:21 GMT+0900 (Korean Standard Time)">May 31, 2023</time>
</p>
<p style="margin-top:6px; margin-bottom:6px;">The first post of my blog</p>
<a href="/posts/first-post/">Read more</a>
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2 changes: 1 addition & 1 deletion posts/nmc-mos-icd/index.html
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Expand Up @@ -53,7 +53,7 @@ <h1>Seongjoo Jung</h1>
<main style="display: block;">
<h2>Normal Mode Charges, Mode Oscillator Strengths and Ionic Contributions to Dielectric Constant</h2>
<p class="date">
<time datetime="Tue Jul 18 2023 19:00:00 GMT-0500 (Central Daylight Time)">July 19, 2023</time>
<time datetime="Wed Jul 19 2023 09:00:00 GMT+0900 (Korean Standard Time)">July 19, 2023</time>
</p>
<p>This post will demonstrate how to correctly calculate ionic contribution to permittivity (dielectric constant) from Born effective charges and dynamical matrices using DFT (and DFPT). VASP is supposed to be able to calculate this using <code>LEPSILON</code> (DFPT) tag, but it fails to calculate it correctly when there is an imaginary phonon at the Gamma point. The derivations can be found in <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.55.10355">Gonze and Lee (1997) <em>Phys. Rev. B</em> 55, 10355</a> (GL) and its citations. You can find the Python script <a href="https://github.com/seongjoojung/VASP-scripts/blob/main/ionic_permittivity.py">in my GitHub</a>.</p>
<p>The ionic contribution to permittivity can be calculated using normal mode charges or mode oscillator strength. The first ingredient to calculating it is the &quot;eigendisplacements&quot; \(U \), which differ from the eigenvectors of the dynamical matrix (called the mass-weighted normal modes) by a factor of the square root of atomic weights. The exact definition of \(U \) is eq. (12) of GL.</p>
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2 changes: 1 addition & 1 deletion posts/understanding-thin-film-capacitors/index.html
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Expand Up @@ -53,7 +53,7 @@ <h1>Seongjoo Jung</h1>
<main style="display: block;">
<h2>Understanding Thin Film (Ferroelectric) Capacitors</h2>
<p class="date">
<time datetime="Tue Jun 06 2023 19:00:00 GMT-0500 (Central Daylight Time)">June 7, 2023</time>
<time datetime="Wed Jun 07 2023 09:00:00 GMT+0900 (Korean Standard Time)">June 7, 2023</time>
</p>
<p>When you work with thin film capacitors, you cannot ignore the presence of the depolarization field - the field that arises from the electric dipole and acts against polarization. <a href="https://chemrxiv.org/engage/chemrxiv/article-details/63fd7308897b18336f3a59aa">In my recent manuscript</a>, there is an observation of diminishing spontaneous polarization of ferroelectric capacitors as the insulator gets shorter from the first principles. Here I'd like to introduce some scientific backgrounds of the depolarization fields arising in thin film geometry, with some interactive examples.</p>
<p>Depolarization fields occur in all polarized materials when there is separation of bound charges in the material. When a material is exposed to an electric field in free space, the internal electric field inside the material is the external electric field plus the depolarization field. In ideal capacitor settings, the free charges induced at the electrode interface should screen the bound charges, and any depolarization field should be suppressed from arising.</p>
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2 changes: 1 addition & 1 deletion posts/update/index.html
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Expand Up @@ -53,7 +53,7 @@ <h1>Seongjoo Jung</h1>
<main style="display: block;">
<h2>VASP 6, vasp2cif and other updates</h2>
<p class="date">
<time datetime="Sat Mar 30 2024 19:00:00 GMT-0500 (Central Daylight Time)">March 31, 2024</time>
<time datetime="Sun Mar 31 2024 09:00:00 GMT+0900 (Korean Standard Time)">March 31, 2024</time>
</p>
<p>Long time no post!</p>
<p>I've had a few plans for new posts but other things in life were prioritized and were indefinitely procrastinated. In this post, I'd like to share some updates regarding the codes I've shared and future plans.</p>
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2 changes: 1 addition & 1 deletion posts/volta-potential/index.html
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Expand Up @@ -53,7 +53,7 @@ <h1>Seongjoo Jung</h1>
<main style="display: block;">
<h2>Visualizing the Volta Potential in DFT calculations</h2>
<p class="date">
<time datetime="Mon Oct 09 2023 19:00:00 GMT-0500 (Central Daylight Time)">October 10, 2023</time>
<time datetime="Tue Oct 10 2023 09:00:00 GMT+0900 (Korean Standard Time)">October 10, 2023</time>
</p>
<p>Let's talk about the <a href="https://en.wikipedia.org/wiki/Volta_potential">Volta potential</a>. Users of quantum mechanical simulations such as density functional theory - including myself - often overlook &quot;classical&quot; thinking of the electrostatic field. In most of the finite-sized or continuous boundary calculations, the local electric field (defined as the negative gradient of electric potential) does not mean much. The electric potential changes rapidly near ions and electrons densities, and the total field averages to zero. But that may not be true if your system is asymmetrically charged. And having two different conductors in your system can easily make your system asymmetrically charged.</p>
<p>Volta potential is essentially the same potential difference as the <a href="https://en.wikipedia.org/wiki/Galvani_potential">Galvani potential</a> between two conductors but separated by a distance. It is the potential difference driven by the alignment of the Fermi level of two conductors with different work functions when they are brought into electrical contact.</p>
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