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Researchers have developed a new hybrid simulation process using quantum computers to solve electronic structure problems, potentially enabling quantum computers to tackle more complex chemical structures in the future.

Researchers at Argonne explore the possibility of solving the electronic structures of complex molecules using a quantum computer.

If you know the atoms that compose a particular molecule or solid material, the interactions between those atoms can be determined computationally, by solving quantum mechanical equations at least, if the molecule is small and simple. However, solving these equations, critical for fields from materials engineering to drug design, requires a prohibitively long computational time for complex molecules and materials.

Now, researchers at the U.S. Department of Energys (DOE) Argonne National Laboratory and the University of Chicagos Pritzker School of Molecular Engineering (PME) and Department of Chemistry have explored the possibility of solving these electronic structures using a quantum computer.

This is an exciting step toward using quantum computers to tackle challenging problems in computational chemistry. Giulia Galli

The research, which uses a combination of new computational approaches,was published online in the Journal of Chemical Theory and Computation. It was supported by Q-NEXT, a DOE National Quantum Information Science Research Center led by Argonne, and by the Midwest Integrated Center for Computational Materials (MICCoM).

This is an exciting step toward using quantum computers to tackle challenging problems in computational chemistry, said Giulia Galli, who led the research with Marco Govoni, a staff scientist at Argonne and member of the UChicago Consortium for Advanced Science and Engineering (CASE).

Predicting the electronic structure of a material involves solving complex equations that determine how electrons interact, as well as modeling how various possible structures compare to each other in their overall energy levels.

Unlike conventional computers that store information in binary bits, quantum computers use qubits that can exist in superposition of states, letting them solve certain problems more easily and quickly. Computational chemists have debated whether and when quantum computers might eventually be able to tackle the electronic structure problem of complex materials better than conventional computers. However, todays quantum computers remain relatively small and produce noisy data.

Prof. Giulia Galli and fellow researchers have explored the possibility of predicting the electronic structure of complex materials using a quantum computer, an advancement in fields from materials engineering to drug design. Credit: Image courtesy of Galli Group

Even with these weaknesses, Galli and her colleagues wondered whether they still could make progress in creating the underlying quantum computational methods required to solve electronic structure problems on quantum computers.

The question we really wanted to address is what is possible to do with the current state of quantum computers, Govoni said. We asked the question: Even if the results of quantum computers are noisy, can they still be useful to solve interesting problems in materials science?

The researchers designed a hybrid simulation process, using IBM quantum computers. In their approach, a small number of qubits between four and six perform part of the calculations, and the results are then further processed using a classical computer.

We designed an iterative computational process that takes advantages of the strengths of both quantum and conventional computers, said Benchen Huang, a graduate student in the Galli Group and first author of the new paper.

After several iterations, the simulation process was able to provide the correct electronic structures of several spin defects in solid-state materials. In addition, the team developed a new error mitigation approach to help control for the inherent noise generated by the quantum computer and ensure accuracy of the results.

For now, the electronic structures solved using the new quantum computational approach could already be solved using a conventional computer. Therefore, the longstanding debate of whether a quantum computer can be superior to a classical one in solving electronic structure problems is not settled yet.

However, the results provided by the new method pave the way for quantum computers to address more complex chemical structures.

When we scale this up to 100 qubits instead of 4 or 6, we think we might have an advantage over conventional computers, Huang said. But only time will tell for sure.

The research group plans to keep improving and scaling up their approach, as well as using it to solve different types of electronic problems, such as molecules in the presence of solvents, and molecules and materials in excited states.

Reference: Quantum Simulations of Fermionic Hamiltonians with Efficient Encoding and Ansatz Schemes by Benchen Huang, Nan Sheng, Marco Govoni and Giulia Galli, 15 February 2023, Journal of Chemical Theory and Computation.DOI: 10.1021/acs.jctc.2c01119

This work is supported by the U.S. Department of Energy National Quantum Information Science Research Centers as part of the Q-NEXT center and through the Midwest Integrated Center for Computational Materials (MICCoM). Headquartered at Argonne, MICCoM is funded by the DOE Office of Basic Energy Sciences.

Original post:
Quantum Leap: Unlocking the Secrets of Complex Molecules With ... - SciTechDaily

The U.S. National Quantum Initiative Act (NQIA) is now four years old and the second World Quantum Day 4.14.23 is on Friday. Yes, it was chosen because the date 4.14 is a rounding of Plancks constant which is so foundational in quantum mechanics. While WQD activities are only loosely coordinated and lean heavily towards educational outreach, there are a few reports being issued to commemorate the day and demonstrate value.

WQD describes itself as, an initiative from quantum scientists from 65+ countries. It is a decentralized and bottom-up initiative, inviting all scientists, engineers, educators, communicators, entrepreneurs, technologists, historians, philosophers, artists, museologists, producers, etc., and their organisations, to develop their own activities, such as outreach talks, exhibitions, lab tours, panel discussions, interviews, artistic creations, etc., to celebrate the World Quantum Day around the World.

Its tough to get a bead on WQD activities because they are so diverse and self-directing. That said, at least one of the five National Quantum Information Sciences (NQIS) Centers created by the NQIA the Quantum System Accelerator (QSA) based at Lawrence Berkeley National Laboratories posted an article recapping its progress to date, following closely on the heels of a formal QSA Impact Report issued in March.

Both the article and report provide glimpse into the scope of activities being undertaken by the NQIS centers. QSA is highlighting five of its efforts. Here are three:

Other NQIS centers have periodically released similar kinds of reports and the WQD activities perhaps present a good moment to check out what the centers are up to. Listed below are brief descriptions of the NQIS centers, excerpted from DoE web site:

Q-NEXT Next Generation Quantum Science and Engineering

Director:David AwschalomLead Institution:Argonne National Laboratory

Q-NEXT will create a focused, connected ecosystem to deliver quantum interconnects, to establish national foundries, and to demonstrate communication links, networks of sensors, and simulation testbeds. In addition to enabling scientific innovation, Q-NEXT will build a quantum-smart workforce, create quantum standards by building a National Quantum Devices Database, and provide pathways to the practical commercialization of quantum technology by embedding industry in all aspects of its operations and incentivizing start-ups.

C2QA Co-design Center for Quantum Advantage

Director:Andrew HouckLead Institution:Brookhaven National Laboratory

C2QA aims to overcome the limitations of todays noisy intermediate scale quantum (NISQ) computer systems to achieve quantum advantage for scientific computations in high-energy, nuclear, chemical and condensed matter physics. The integrated five-year goal of C2QA is to deliver a factor of 10 improvement in each of software optimization, underlying materials and device properties, and quantum error correction, and to ensure these improvements combine to provide a factor of 1,000 improvement in appropriate computation metrics.

SQMS Superconducting Quantum Materials and Systems Center

Director:Anna GrassellinoLead Institution:Fermi National Accelerator Laboratory

The primary mission of SQMS is to achieve transformational advances in the major crosscutting challenge of understanding and eliminating the decoherence mechanisms in superconducting 2D and 3D devices, with the goal of enabling construction and deployment of superior quantum systems for computing and sensing. In addition to the scientific advances, SQMS will target tangible deliverables in the form of unique foundry capabilities and quantum testbeds for materials, physics, algorithms, and simulations that could broadly serve the national QIS ecosystem.

QSA Quantum Systems Accelerator

Director: Rick MullerLead Institution: Lawrence Berkeley National LaboratoryLead Partner: Sandia National Laboratories

QSA aims to co-design the algorithms, quantum devices, and engineering solutions needed to deliver certified quantum advantage in scientific applications. QSAs multi-disciplinary team will pair advanced quantum prototypesbased on neutral atoms, trapped ions, and superconducting circuitswith algorithms specifically constructed for imperfect hardware to demonstrate optimal applications for each platform in scientific computing, materials science, and fundamental physics. The QSA will deliver a series of prototypes to broadly explore the quantum technology trade-space, laying the basic science foundation to accelerate the maturation of commercial technologies.

QSC The Quantum Science Center

Director:Travis HumbleLead Institution:Oak Ridge National Laboratory

QSC is dedicated to overcoming key roadblocks in quantum state resilience, controllability, and ultimately scalability of quantum technologies. This goal will be achieved through integration of the discovery, design, and demonstration of revolutionary topological quantum materials, algorithms, and sensors, catalyzing development of disruptive technologies. In addition to the scientific goals, integral to the activities of the QSC are development of the next generation of QIS workforce by creating a rich environment for professional development and close coordination with industry to transition new QIS applications to the private sector.

Continued here:
World Quantum Day A Chance to Look in on NQIS Centers - HPCwire

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A quantum property dubbed "magic" could be the key to explaining how space and time emerged, a new mathematical analysis by three RIKEN physicists suggests. The research is published in the journal Physical Review D.

It's hard to conceive of anything more basic than the fabric of spacetime that underpins the universe, but theoretical physicists have been questioning this assumption. "Physicists have long been fascinated about the possibility that space and time are not fundamental, but rather are derived from something deeper," says Kanato Goto of the RIKEN Interdisciplinary Theoretical and Mathematical Sciences (iTHEMS).

This notion received a boost in the 1990s, when theoretical physicist Juan Maldacena related the gravitational theory that governs spacetime to a theory involving quantum particles. In particular, he imagined a hypothetical spacewhich can be pictured as being enclosed in something like an infinite soup can, or "bulk"holding objects like black holes that are acted on by gravity. Maldacena also imagined particles moving on the surface of the can, controlled by quantum mechanics. He realized that mathematically a quantum theory used to describe the particles on the boundary is equivalent to a gravitational theory describing the black holes and spacetime inside the bulk.

"This relationship indicates that spacetime itself does not exist fundamentally, but emerges from some quantum nature," says Goto. "Physicists are trying to understand the quantum property that is key."

The original thought was that quantum entanglementwhich links particles no matter how far they are separatedwas the most important factor: the more entangled particles on the boundary are, the smoother the spacetime within the bulk.

"But just considering the degree of entanglement on the boundary cannot explain all the properties of black holes, for instance, how their interiors can grow," says Goto.

So Goto and iTHEMS colleagues Tomoki Nosaka and Masahiro Nozaki searched for another quantum quantity that could apply to the boundary system and could also be mapped to the bulk to describe black holes more fully. In particular, they noted that black holes have a chaotic characteristic that needs to be described.

"When you throw something into a black hole, information about it gets scrambled and cannot be recovered," says Goto. "This scrambling is a manifestation of chaos."

The team came across "magic," which is a mathematical measure of how difficult a quantum state is to simulate using an ordinary classical (non-quantum) computer. Their calculations showed that in a chaotic system almost any state will evolve into one that is "maximally magical"the most difficult to simulate.

This provides the first direct link between the quantum property of magic and the chaotic nature of black holes. "This finding suggests that magic is strongly involved in the emergence of spacetime," says Goto.

More information: Kanato Goto et al, Probing chaos by magic monotones, Physical Review D (2022). DOI: 10.1103/PhysRevD.106.126009

Journal information: Physical Review D

Link:
Quantum 'magic' could help explain the origin of spacetime - Phys.org

Quantum eMotion Corp (TSX-V:QNC, OTCQB:QNCCF) has filed a patent application for a new method to operate a blockchain wallet that benefits from the protection provided by the QeM Quantum Random Number Generator (QRNG2), the company announced.

A hardware wallet is a physical device used to securely store private keys to access and manage cryptocurrencies, such as Bitcoin or Ethereum. The wallets are designed to keep private keys offline, thus making them less vulnerable to cyber-attacks than software-based wallets that are connected to the internet.

"We continue to deploy our patent-protected technology based on quantum electron tunneling in a multitude of applications, CEO Francis Bellido said in a statement. Our quantum-protected blockchain wallet will be the first application of the program funded by Mitacs in collaboration with Dr. Kaiwen Zhang at ETS (cole de technologie suprieure, Montreal, Canada) for Blockchain applications of its QRNG technology.

The market for hardware wallets has taken off in recent years as demand has risen for secure cryptocurrency storage solutions.

However, even hardware wallets are susceptible to sophisticated cybercriminal activities and future quantum-computer attacks. Last year alone, hackers stole a record $3.8 billion worth of cryptocurrency globally according to a blockchain analytics firm that tracks cybercrime.

Future quantum computers could even break the encryption algorithms currently used to secure many online communications, including those used for financial transactions, government communications, and personal data storage.

Thats where Quantum eMotions patent filing comes in.

Our quantum crypto-wallet will eventually be considered one of the safest ways to store and manage cryptocurrencies, and they will become indispensable for anyone who wants to keep their digital assets highly secure, Bellido said.

Quantum eMotions technology addresses the growing demand for affordable hardware security for connected devices. The patented solution for a Quantum Random Number Generator exploits the built-in unpredictability of quantum mechanics and promises to provide enhanced security for protecting high-value assets and critical systems.

Contact Andrew Kessel at andrew.kessel@proactiveinvestors.com

Follow him on Twitter @andrew_kessel

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Quantum eMotion files patent application for quantum-protected ... - Proactive Investors USA

Kenji Maeda, a second-year engineering physics major, was named a 2023 Barry M. Goldwater Scholar. This is the fifth consecutive year that a UMass Boston student has been selected to receive the esteemed award, and the third time in the last five years that a student from the Physics Department has been chosen.

The Goldwater Scholarship Program is designed to foster and encourage outstanding college sophomores and juniors to pursue research careers in mathematics, natural sciences, and engineering. Undergraduate students who receive the award demonstrate a passion for doing research and also exhibit the creative spark that can lead to becoming leaders in their fields.

We are extremely proud of Kenji Maeda and also of the support for research excellence that is a hallmark of the UMass Boston Physics Department, said Chancellor Marcelo Surez-Orozco. The Goldwater Scholarship is considered the preeminent scholarship in the nation for undergraduates planning to pursue PhDs in science and mathematics fields. This is a highly impressive achievement.

Maedas path in quantum physics began last summer when he noticed a poster advertising Assistant Professor of Physics Akira Sones Quantum Information course. He took the class, along with a class on the fundamentals of quantum physics with Professor and Physics Department Chair Rahul Kulkarni. Mid-semester, Sone invited Maeda to join his quantum thermodynamics research team and encouraged him to develop a strong foundation by reading a wide range of literature on quantum physics.

Kenji is a remarkable student, Sone said. Earning a Goldwater scholarship is a result of his dedication to his work in quantum information theory, his love and intuition for physics, and his exceptional mathematical skill in analytics and numerics.

Our faculty are humbled and thrilled that the rigorous research in quantum physics taking place at UMass Boston provides opportunities and support for students to achieve the highest levels of academic excellence and sets them up for exciting futures in the field.

Maeda explained he is working on a project about quantum thermodynamics to explain the laws of thermodynamics from the perspective of quantum information science.

In our research group, we are examining how the application of our special measurement scheme on quantum systems would yield informative results compared to using other measurement schemes, Maeda said.

He is looking forward to taking advanced physics courses and upper-level engineering courses during his junior and senior yearsespecially Quantum Information II & IV. Once he completes his undergraduate degree, he intends to pursue a PhD in physics.

In the future, I would like to contribute to the development of quantum-related technology such as quantum computer, sensing, and communication, Maeda said.

Deeply appreciative of the inspiration, guidance, and spirit of collaboration from faculty such as Sone and Kulkarni, along with Assistant Professor Sumientra Rampersad, and Assistant Professor Olga Goulko, and his classmates and physics graduate students, Maeda said, I have earned this honor with everyone.

Goldwater scholarships are awarded annually by the Barry Goldwater Scholarship and Excellence in Education Foundation, an organization established by Congress in 1986 to honor the lifetime work of the late Arizona Senator Barry Goldwater. From an estimated pool of over 5,000 college sophomores and juniors, 1,267 natural science, engineering and mathematics students were nominated by 427 academic institutions to compete for the 2023 Goldwater scholarships. This year, 413 scholarships were awarded.

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College of Science and Mathematics Student Named a Goldwater ... - University of Massachusetts Boston