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Benzene: Solving a Mystery in 126 Dimensions

One of the fundamental mysteries of chemistry has been solved by a collaboration between Exciton Science,UNSWandCSIRO and the result may have implications for future designs of solar cells, organic light-emitting diodes and other next gen technologies.

Ever since the 1930s debate has raged inside chemistry circles concerning the fundamental electronic structure of benzene. It is a debate that in recent years has taken on added urgency, because benzene which comprises six carbon atoms matched with six hydrogen atoms is the fundamental building-block of many opto-electronic materials, which are revolutionizing renewable energy and telecommunications tech.

The flat hexagonal ring is also a component of DNA, proteins, wood, and petroleum.

The controversy around the structure of the molecule arises because although it has few atomic components the electrons exist in a state comprising not just four dimensions like our everyday big world but 126.

Analyzing a system that complex has until now proved impossible, meaning that the precise behavior of benzene electrons could not be discovered. And that represented a problem, because without that information, the stability of the molecule in tech applications could never be wholly understood.

Now, however, scientists led byTimothy Schmidt from the ARC Centre of Excellence in Exciton Science and UNSW Sydney have succeeded in unraveling the mystery and the results came as a surprise. They have now been published in the journalNature Communications.

Professor Schmidt, with colleagues from UNSW andCSIROs Data61, applied a complex algorithm-based method called dynamic Voronoi Metropolis sampling (DVMS) to benzene molecules in order to map their wavefunctions across all 126 dimensions.

Key to unraveling the complex problem was a new mathematical algorithm developed by co-author Dr. Phil Kilby from CSIROs Data61. The algorithm allows the scientist to partition the dimensional space into equivalent tiles, each corresponding to a permutation of electron positions.

Of particular interest to the scientists was understanding the spin of the electrons. All electrons have spin it is the property that produces magnetism, among other fundamental forces but how they interact with each other is at the base of a wide range of technologies, from light-emitting diodes to quantum computing.

What we found was very surprising, said Professor Schmidt. The electrons with whats known as up-spin double-bonded, where those with down-spin single-bonded, and vice versa.

That isnt how chemists think about benzene. Essentiallyit reduces the energy of the molecule, making it more stable, by getting electrons, which repel each other, out of each others way.

Co-author Phil Kilby from Data61 added: Although developed for this chemistry context, the algorithm we developed, for matching with constraints can also be applied to a wide variety of areas, from staff rostering to kidney exchange programs.

Reference: The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction by Yu Liu, Phil Kilby, Terry J. Frankcombe and Timothy W. Schmidt, 5 March 2020, Nature Communications.DOI: 10.1038/s41467-020-15039-9

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After 90 Years, Scientists Solve One of the Fundamental Mysteries of Chemistry - SciTechDaily

Quantum circuits are collections of quantum gates interconnected by quantum wires. They are building blocks of computers that use mechanical effects to perform tasks.

However, no quantum circuit is entirely error-free. Scientists around the globe are keen to optimize the efficiency of quantum circuits.

In a new study, scientists at the Indian Institute of Science (IISc) used mathematical analog and devised an algorithm to address this problem. The algorithm counts the number of computing resources necessary and optimizes them to obtain maximum efficiency.

Aninda Sinha, Associate Professor at the Centre for High Energy Physics, IISc, and corresponding author of the study said,We were able to [theoretically] build the most efficient circuit and bring down the number of resources needed by a huge factor.

Pratik Nandy, Sinhas Ph.D. student and a co-author of the paper, said, Analogously, there are universal quantum gates for making quantum circuits. In reality, the gates are not 100 percent efficient; there is always an error associated with the output of each gate. And that error cannot be removed; it merely keeps on adding for every gate used in the circuit.

The most efficient circuit does not minimize the error in the output; rather, it minimizes the resources required for obtaining that same output. So the question boils down to given net error tolerance, what is the minimum number of gates needed to build a quantum circuit?

In 2006, a study by the University of Queensland had suggested that the counting the number of gates to achieve maximum efficiency is equivalent to finding the path with the shortest distance between two points in some mathematical space with volume V. A separate 2016 study argued that this number should vary directly with V.

Scientists in this study went back to Queenslands original study and found that the total counting number of gates wont result in variation with V, somewhat it varies with V2.

By generalizing the studys assumptions and later introducing a few modifications, scientists found that the minimum number of gates indeed varies directly with the volume.

Surprisingly, the results of the study appear to link the efficiency optimization problem with string theory, a famous idea that tries to combine gravity and quantum physics to explain how the universe works.

According to scientists, this link can prove to be instrumental in helping scientists interpret theories that involve gravity. They also aim to develop methods that describe a collection of quantum circuits to calculate specific experimental quantities that cannot be theoretically simulated using existing methods.

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Maximizing the efficiency of a quantum circuit - Tech Explorist

Its fascinating to think about the power in our pockettodays smartphones have the computing power of a military computer from 50 years ago that was the size of an entire room. However, even with the phenomenal strides we made in technology and classical computers since the onset of the computer revolution, there remain problems that classical computers just cant solve. Many believe quantum computers are the answer.

The Limits of Classical Computers

Now that we have made the switching and memory units of computers, known as transistors, almost as small as an atom, we need to find an entirely new way of thinking about and building computers. Even though a classical computer helps us do many amazing things, under the hood its really just a calculator that uses a sequence of bitsvalues of 0 and 1 to represent two states (think on and off switch) to makes sense of and decisions about the data we input following a prearranged set of instructions. Quantum computers are not intended to replace classical computers, they are expected to be a different tool we will use to solve complex problems that are beyond the capabilities of a classical computer.

Basically, as we are entering a big data world in which the information we need to store grows, there is a need for more ones and zeros and transistors to process it. For the most part classical computers are limited to doing one thing at a time, so the more complex the problem, the longer it takes. A problem that requires more power and time than todays computers can accommodate is called an intractable problem. These are the problems that quantum computers are predicted to solve.

The Power of Quantum Computers

When you enter the world of atomic and subatomic particles, things begin to behave in unexpected ways. In fact, these particles can exist in more than one state at a time. Its this ability that quantum computers take advantage of.

Instead of bits, which conventional computers use, a quantum computer uses quantum bitsknown as qubits. To illustrate the difference, imagine a sphere. A bit can be at either of the two poles of the sphere, but a qubit can exist at any point on the sphere. So, this means that a computer using qubits can store an enormous amount of information and uses less energy doing so than a classical computer. By entering into this quantum area of computing where the traditional laws of physics no longer apply, we will be able to create processors that are significantly faster (a million or more times) than the ones we use today. Sounds fantastic, but the challenge is that quantum computing is also incredibly complex.

The pressure is on the computer industry to find ways to make computing more efficient, since we reached the limits of energy efficiency using classical methods. By 2040, according to a report by the Semiconductor Industry Association, we will no longer have the capability to power all of the machines around the world. Thats precisely why the computer industry is racing to make quantum computers work on a commercial scale. No small feat, but one that will pay extraordinary dividends.

How our world will change with quantum computing

Its difficult to predict how quantum computing will change our world simply because there will be applications in all industries. Were venturing into an entirely new realm of physics and there will be solutions and uses we have never even thought of yet. But when you consider how much classical computers revolutionized our world with a relatively simple use of bits and two options of 0 or 1, you can imagine the extraordinary possibilities when you have the processing power of qubits that can perform millions of calculations at the same moment.

What we do know is that it will be game-changing for every industry and will have a huge impact in the way we do business, invent new medicine and materials, safeguard our data, explore space, and predict weather events and climate change. Its no coincidence that some of the worlds most influential companies such as IBM and Google and the worlds governments are investing in quantum computing technology. They are expecting quantum computing to change our world because it will allow us to solve problems and experience efficiencies that arent possible today. In another post, I dig deeper into how quantum computing will change our world.

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What Is Quantum Computing? A Super-Easy Explanation For Anyone

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Quantum Computing Market Analysis (2020-2029) With Top Growing Companies : International Business Machines (IBM) Corporation, Google Inc, Microsoft...

Yet that difference between the common things a company can sell and the uncommon things they quietly develop is profoundly important. In Devs, the friendly exterior of Amaya with its enormous statue of a childa literal monument to Forests lost daughteris a public face to the actual profound work his Devs team is doing in a separate, highly secretive facility. Seemingly based in part on mysterious research and development wings of tech giantsthink Googles moonshot organizations at X Development and DeepMindDevs is using quantum computing to change the world, all while keeping Forests Zen ambition as its shield.

I think it helps, actually, Garland says about Forest not being a genius. Because I think what happens is that these [CEO] guys present as a kind of front between what the company is doing and the rest of the world, including the kind of inspection that the rest of the world might want on the company if they knew what the company was doing. So our belief and enthusiasm in the leader stops us from looking too hard at what the people behind-the-scenes are doing. And from my point of view thats quite common.

A lifelong man of words, Garland describes himself as a writer with a laymans interest in science. Yet its fair to say he studies almost obsessively whatever field of science hes writing about, which now pertains to quantum computing. A still largely unexplored frontier in the tech world, quantum computing is the use of technology to apply quantum-mechanical phenomena to data a traditional computer could never process. Its still so unknown that Google AI and NASA published a paper only six months ago in which they claimed to have achieved quantum supremacy (the creation of a quantum device that can actually solve problems a classical computer cannot).

Whereas binary computers work with gates that are either a one or a zero, a quantum qubit [a basic unit of measurement] can deal with a one and a zero concurrently, and all points in between, says Garland. So you get a staggering amount of exponential power as you start to run those qubits in tandem with each other. What the filmmaker is especially fascinated by is using a quantum system to model another quantum system. That is to say using a quantum computer with true supremacy to solve other theoretical problems in quantum physics. If we use a binary way of doing that, youre essentially using a filing system to model something that is emphatically not binary.

So in Devs, quantum computing is a gateway into a hell of a trippy concept: a quantum computer so powerful that it can analyze the theoretical data of everything that has or will occur. In essence, Forest and his team are creating a time machine that can project through a probabilistic system how events happened in the past, will happen in the future, and are happening right now. It thus acts as an omnipotent surveillance system far beyond any neocons dreams.

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Devs: Alex Garland on Tech Company Cults, Quantum Computing, and Determinism - Den of Geek UK