Modelling the molecular architecture
New approach for the simulation of quantum chemistry
Javier Argüello Luengo, MPQ
Using hydrogen, the simplest of all molecules, as an example, the global team of physicists from Garching, Barcelona, Madrid, Beijing and Innsbruck theoretically demonstrate that the quantum simulator can reproduce the behaviour of a real molecule’s electron shell. In their work, they also show how experimental physicists can build such a simulator step by step. "Our results offer a new approach to the investigation of phenomena appearing in quantum chemistry," says Javier Argüello-Luengo. This is highly interesting for chemists because classical computers notoriously struggle to simulate chemical compounds, as molecules obey the laws of quantum physics. An electron in its shell, for example, can rotate to the left and right simultaneously. In a compound of many particles, such as a molecule, the number of these parallel possibilities multiplies. Because each electron interacts with each other, the complexity quickly becomes impossible to handle.
As a way out, in 1982, the American physicist Richard Feynman suggested the following: We should simulate quantum systems by reconstructing them as simplified models in the laboratory from individual atoms, which are inherently quantum, and therefore implying a parallelism of the possibilities by default. Today, quantum simulators are already in use, for example to imitate crystals. They have a regular, three-dimensional atomic lattice which is imitated by several intersecting laser beams, the "optical lattice". The intersection points form something like wells in an egg carton into which the atoms are filled. The interaction between the atoms can be controlled by amplifying or attenuating the rays. This way researchers gain a variable model in which they can study atomic behavior very precisely.
The big conceptual challenge
What is now novel is the idea of using a similar structure to simulate a molecule, whose chemistry is determined by its electron shell. In the proposed theoretical model, electrically neutral atoms in the optical lattice assume the role of electrons. The atoms can move freely from well to well in the "egg carton" similar to the electrons in the shell of a real molecule. The big conceptual challenge for the physicists to solve was that electrons repel each other because of their same electrical charge. This interplay is called the “Coloumb interaction” and it takes effect even over long distances. However, the atoms in the "egg carton" only interact with their direct neighbours. "So what we additionally needed to do was to model the characteristic decrease of the Coulomb interaction with the distance between the simulated electrons," says Argüello-Luengo.
To tackle that problem, the researchers got inspired by how the Coloumb interaction is described in quantum theory. According to this, an electron emits a light particle (photon) that is caught by another electron. Like two people on roller-skates, with one throwing a ball to the other to catch it, this causes the people to drift away from each other. Analogously, the two electrons repel each other. So, the researchers suggest a similar mechanism in their modelled molecule. First, each well in the "egg carton" is filled with additional atoms. Each of these background atoms can be energetically excited by the irradiation of a laser light, providing the medium for transmitting the interaction. An excited background atom passes the energy on to its neighbor, who passes it on to its neighbor and so forth. The excitation moves around like a photon through the medium. "The excitation preferably occurs in the positions where one of the modelled electrons is located," explains Argüello-Luengo. The "electron" and the excited background atom repel each other. If the excitation that travels around meets the second "electron", the repulsion occurs as well. This is how the effect is mediated. The probability for such an exchange decreases with the distance between the two "electrons", as it does with the Coulomb interaction.
Interestingly, the suggested simulator can also scale up to larger molecules than hydrogen. In the future, people will be able to use the simulations from a model like this one suggested, compare it with a conventional computer model and adjust accordingly. The physicist dares to look ahead: "Our work now opens up the possibility of efficiently calculating the electronic structures of molecules using analogue quantum simulation. This will trigger a richer understanding of the (bio)chemistry problems that are hard to explore with today’s computers”.
Other news from the department science
Leibniz Prize for chemist Prof. Dr. Peter R. Schreiner
Germany's most important research funding prize goes to scientist at the University of Giessen
Non-toxic plasticisers for use in elastomers and thermoplastics
Bio-based plasticizers from Central Germany
Wood materials make for reliable organic solar cells
Kraft lignin improves the stability in organic solar cells thanks to its ability to form hydrogen bonds that acts as a sort of glue
Argonne and Idaho National Laboratories partner with CMBlu Energy for innovative long-duration energy storage project
The project aims to improve microgrids in cold climates and make fast charging of electric vehicles more affordable in underserved communities
Blue-green algae sugar instead of glyphosate
Cooperation project develops environmentally friendly glyphosate alternative
Using clay to combat eternal toxins
TU Freiberg clarifies basis for innovative PFAS filter made of clay
Unveiling a new era of imaging: Boston University engineers lead breakthrough microscopy techniques
Researchers made significant advancements in the field of vibrational imaging
Phasing out fossil fuels could save millions of lives
The mortality burden attributable to air pollution from fossil fuel use is considerably higher than most previous estimates - a phaseout of fossil fuels would have tremendous, positive health outcomes
Replicating the structure of bird feathers
The new material could be used in batteries or filtration
Quantum tool opens door to uncharted phenomena
Method can contribute to a better understanding of quantum materials
Recovering instead of shredding: recycling batteries more efficiently
KIT researchers are working with industry to develop a more sustainable recycling process to recycle materials from lithium-ion batteries more effectively
Industry 4.0: No impact on energy consumption?
To what extent does the digitalisation of industrial and manufacturing processes (Industry 4.0) improve energy efficiency and thus reduce energy intensity?
New approach to the sensible utilisation of carbon dioxide from car exhaust gases
"A method has been discovered that uses impure CO2 streams and enables a breakthrough in the synthesis of valuable chemicals and pharmaceuticals"
Most read news
Microbes could help reduce the need for chemical fertilizers
A coating protects nitrogen-fixing bacteria: Start-up to commercialise coated bacteria for large-scale use in regenerative agriculture
Inauguration of the world’s first pilot plant for the cost-efficient production of green methanol
Start-up C1 Green Chemicals AG and research partners develop fundamentally new production process
This is a battery
Two colored liquids bubbling through tubes: Is this what the battery of the future looks like?
Not so silver lining: Microplastics found in clouds could affect the weather
Low-altitude and denser clouds contained greater amounts of microplastics
Converting PFAS “forever chemicals” into valuable compounds
Scientists develop a new method to incorporate harmful perfluoroalkenes into N-heterocyclic carbene ligands
Graphene's proton permeability: A switch for future energy technologies
This discovery could lead to the development of more efficient hydrogen fuel cells and solar water-splitting devices
Lithium-ion batteries are no longer the gold standard in battery tech
On the way to safer and more powerful energy sources
New designs for solid-state electrolytes may soon revolutionize the battery industry
Scientists achieve monumental improvements in lithium-metal-chloride solid-state electrolytes
Vulcan officially opened its Lithium Extraction Optimisation Plant
Europe’s first plant for fully domestic lithium chemicals production, to secure Europe’s lithium supply chain for Battery Electric Vehicle manufacturers
CO2-free hydrogen: BASF receives funding approval for 54-megawatt water electrolysis plant
Proton exchange membrane (PEM) electrolyzer expected to produce up to 8,000 metric tons of hydrogen per year
More news from our other portals
New drug delivery system could reduce daily diabetes shots to just three a year
Dietary management drugs have transformed Type 2 diabetes care, but daily injection routines are challenging for some patients
Dunning-Kruger effect with muesli bars
Those who know the least consider themselves highly competent
Scientists use quantum biology, AI to sharpen genome editing tool
"This study represents an exciting advancement toward, understanding how we can avoid making costly ‘typos’ in an organism’s genetic code"
Aston University technology to combat the not-so sweet practice of honey fraud
Light technology to be used to detect if honey is blended with cheap additions
How stem cells and immune cells communicate
Lisec Artz Award for Simon Haas: Groundbreaking discovery of an unknown protective mechanism against blood cancer from stem cells
Naked Clams: The New Superfood Sensation Emerging from the Depths
Researchers found Naked Clams contain almost twice the amount of Vitamin B12 as blue mussels and have developed an efficient way to farm them
Fatty acid factory filmed at work
High-resolution images provide new insights into cellular fatty acid production: Potential for medicine and biotechnology
Pushers, overcrowded trains and phone zombies
Sprite presents the world's first vending machine that responds to the things that bother Generation Z the most
Award for innovation in the detection of PFAS compounds
Thuringian startup and Fraunhofer Institute receive Lothar Späth Award
Tönnies Group launches first nationwide "Meat Climate Platform"
100 guests at the Future Forum for Agriculture
‘Hot’ new form of microscopy examines materials using evanescent waves
“This microscope technology is completely new, so we’re still learning specifically how and where it can be applied”
The Largest Biotech City in Europe Will Soon Be Built
The entire BIO CITY complex will span an area equivalent to 10 football fields, total investment expected to reach around 7 billion euros
Could eating turkey ease colitis?
According to data in mice, extra tryptophan could reduce the risk of future colitis flares
analytica 2024: Food analysis for sustainable nutrition
From PFAS to microplastics: focus on new harmful substances
Breakthrough in the synthesis of artificial cells
Researchers develop artificial cells from synthetic materials
From the trough to the plate - digitally calculated
Computer program "ConTrans" estimates how much of an undesirable substance is transferred from animal feed to food
Are healthy foods automatically sustainable, too?
Perceptions about sustainability and healthy food choices are closely linked
Taking antibiotics back in time
“Recreating such an ancient molecule was exhilarating, akin to bringing dinosaurs or wooly mammoths back to life”
Study of sourdough starter microbiomes to boost bread quality and safety
USDA grant to fund research that may benefit those with celiac disease