Skip to main content

Computational models are getting better, and worse, at predicting electron behavior

An international group of researchers, working on complex computer models for predicting the behavior of electrons, has discovered that those very computational models might not be as accurate as they should be. In fact, as the computers used to model atoms get smarter, they might actually be getting worse at their jobs.

Let’s take a step back. Devices we use in our everyday lives are getting smarter with every passing day — just ask Alexa or Siri. These are just two systems built on complex algorithms that analyze vast amounts of data in the blink of an eye in order to answer your questions or start up that Holiday Pop playlist on Spotify. These are relatively simple tasks, but requesting that a computer system perform them autonomously requires immense computational power.

Recommended Videos

The kind of algorithms necessary to perform those simple tasks are very complicated, as they need to analyze natural language and compare that input to an immense array of data in order to figure out what you’re asking for. However, these smart, “artificial intelligence” algorithms pale in comparison to the algorithms researchers use to model the fundamental workings of an atom or molecule.

Researchers use algorithms to determine the behavior of electrons in various complex materials, and even today predicting the behavior of electrons is only possible for very simple atoms. These algorithms were built to estimate the energy and electron density of particular atoms, using a mathematical theory which scales from single atoms to complex materials. According to Ars Technica, a team of Russian-U.S. researchers set about putting those models to the test.

When the researchers started comparing various algorithms used to model the density and energy of atoms, they discovered that the systems were getting better and better at estimating the energy of a particular atom, but as they progressed, they became worse at estimating the electron density of that same atom.

According to Ars Technica’s science editor, this is a function of the algorithms’ ability to model electrons based on empirical evidence — plugging in real-world values instead of estimated values seems to have a negative effect on the accuracy of these computer models.

The solution? Well, that depends on your area of research. If you need accurate electron density you might want to use an algorithm based on functions with “little or no empiricism” but if you need accurate energy calculations, you’d be better off using a “highly empirical” algorithm.

It’s a fascinating discovery and an important reminder that our most complex and powerful computer systems still have trouble modeling the most fundamental structures of the universe.

Jaina Grey
Former Digital Trends Contributor
Jaina Grey is a Seattle-based journalist with over a decade of experience covering technology, coffee, gaming, and AI. Her…
The HP Victus gaming PC with RTX 4060 is under $1,000 with this deal
The black version of the HP Victus 15L gaming PC.

Replacing your aging gaming desktop doesn't have to leave a huge dent in your wallet, as there are affordable options like the HP Victus 15L. The price for this configuration with the Nvidia GeForce RTX 4060 graphics card is even lower right now, following a $350 discount from HP. Instead of $1,200, you'll only have to pay $850, but only if you hurry because this offer may not last much longer. A lot of gamers are looking for a budget-friendly upgrade from gaming PC deals, so secure your purchase as soon as possible before stocks run out.

Why you should buy the HP Victus 15L gaming desktop

Read more
Kagi’s AI search assistant gives you access to all the big models in one place
Kagi search bar in light mode.

Kagi's "Assistant" feature, previously only available to Ultimate subscribers, is now rolling out to all tiers -- including the free trial tier. The feature gives you access to a range of different LLMs for both chatting and web-searching purposes.

If you don't know much about Kagi, it's a paid search engine that borrows its name from the Japanese word for "key." The concept is simple -- with Google, you pay for the service by allowing ads and data collection. With Kagi, you pay for the service with money to get a private and ad-free experience.

Read more
Leaked specs for AMD’s RX 9070 GRE reveal something gamers really need
The XFX logo on the RX 7900 GRE.

AMD's RX 9070 XT made it onto every ranking of the best graphics cards shortly after launch, but many gamers are waiting for more. With spotty availability and trouble finding a GPU at MSRP, we're left hoping that AMD will have new GPUs coming out soon. Good news: It looks like AMD has something up its sleeve, and we just learned the specs. Spoiler alert: One of the specs is something that gamers might love.

VideoCardz leaked the specs for the RX 9070 GRE, which stands for "Great Radeon Edition." In the previous generation, the RX 7900 GRE ended up being one of the top GPUs in terms of value for the money, and it did a good job of bridging the gap between the higher-end and the mainstream cards. It looks like that might be the case in this generation, too, although remember -- this is just a leak and nothing is certain until AMD says so.

Read more