"Quantum ESPRESSO" is the name of a program code created by a research group in Italy for performing first-principles electronic structure calculations.

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Our company, Quemix Inc., has several individuals who have dedicated much of their lives to research in materials science using computational simulations. For such individuals, the program code for first-principles electronic structure calculations, investigating the behavior of electrons in materials through quantum mechanics, is an indispensable partner.

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This is a technical blog of Quemix, where experts in computational experts gather.  And the first theme is:

“Cherishing Quantum ESPRESSO.”

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Just a few lines ago, I casually tossed around the term "partner," but hold on, isn't waxing poetic about admiration a bit much? Maybe a smidge creepy?

Anyway, I've finally clued into my own feelings. That person isn't just your run-of-the-mill work buddy. Regular blog articles won't cut it for expressing these emotions. Oh well, let's spill the beans. I've had enough—I want to dedicate an entire piece to introducing my beloved tutorial companion... my explanation waifu! ….

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I'd like to reassure you that the content is not as described, so please feel at ease.

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The theme this time is the naming of "Quantum ESPRESSO," a first-principles electronic structure calculation software. Reflecting on the arrangement of words and the messages they convey, let's "cherish" the naming sense from an artistic or literary perspective. Presented by the transcendental scientific group, Quemix, this is a 100% pure arts and humanities article. I hope you can read it with the same intention as that of TV haiku program by NHK (Japan Broadcasting Corporation).

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In the field of computational materials science, software names often take the form of acronyms, where the initials of several words are combined to form a single word-like name. For example, the most famous software for first-principles electronic structure calculations, "VASP," stands for Vienna Ab initio Simulation Package. Many other materials calculation software follows a similar pattern. However, names like "VASP" are more orthodox, akin to organizations like NASA (National Aeronautics and Space Administration).

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On the other hand, "Quantum ESPRESSO" is also an acronym, but at first glance, "Quantum" and "ESPRESSO" appear as independent words. 

However, accepting a software name like that is challenging because the "ESPRESSO" part stands out too much.

"ESPRESSO" is not a term commonly found in textbooks for physics, chemistry, engineering, or mathematics. Therefore, if asked why it was included in the name of a first-principles electronic structure calculation software, one might struggle to provide an answer. It's unlikely that it was added without any context, so it seems more natural to assume that it is part of an acronym for a longer and more descriptive name.

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Now, let's reveal the correct answer. "Quantum ESPRESSO" stands for

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"opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization,"1

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where "Quantum" remains unchanged.

 

What deserves attention is undoubtedly the "opEn-Source" part.

The clever move of bringing the "E" from the third position right off the bat is impressive.

Following that, the decision to go with "open source" just to use the letters "E" and "S" for the acronym demonstrates a level of determination that is far from half-hearted.

At this point, it becomes clear that this is not just a mere trickster but someone with a clear and unwavering mindset.

The subsequent series of combinations, all to include, or rather, to brew "ESPRESSO," make you realize that you were confronting a formidable opponent.

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Clearly, there is a great conviction there—putting "ESPRESSO" in the software name is like a strong belief that it is the only way to save the people from the chaos of the world. The determination and resolution to realize that belief are qualities beyond what one would expect from a mere trickster or someone with a firm mindset.

It's something more akin to what one might call "royal qualities."

Looking at the name "Quantum ESPRESSO" with such thoughts, it feels as if the Italian king, who successfully built a peaceful kingdom, summoned the highly acclaimed coffee artisan, Giannozzi, to the castle, saying, "Giannozzi, brew us an ESPRESSO."

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To go to such lengths to brew an "ESPRESSO."

Speaking of Italy, images of "PIZZA" and "PASTA" also come to mind, likely representing the Italian image as seen by foreigners like us.

If the software were born in Japan, it might have been "Quantum HAKUMAI" instead of "SUSHI" or "TENPURA."

With such thoughts, as I gaze again at the name of the software, it feels like standing next to the elegant Italian king enjoying ESPRESSO after dinner, and in a hurry, the Italian queen, eager to savor ESPRESSO herself, hastily devours a bowl of rice (HAKUMAI). 

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Now, to wrap up, let me reintroduce our material computation platform, Quloud.

In Quloud, various first-principles electronic structure calculation software, including "Quantum ESPRESSO," "OpenMX," and "RSDFT," are available for use. For our next installment, let's aim for a more technical blog post where I'd be delighted to introduce these software companions of mine.

Stay tuned!

 

1 P. Giannozzi et al., “Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials”, arXiv:0906.2569 (2009).