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Primeur weekly 2017-09-18

Special

2017 - Another year on the Road to Exascale: The state of exascale progress today ...

Focus

ETP4HPC plays instrumental role in development of European exascale programme ...

Atos/Bull to provide customers with mix of processor architectures and new BXI interconnect ...

Quantum computing

IBM pioneers new approach to simulate chemistry with quantum computing ...

The dark side of quantum computers ...

Toward unbreakable encrypted messages ...

First on-chip nanoscale optical quantum memory developed ...

Focus on Europe

HPC Advisory Council and ISC Group announce the 2018 Student Cluster Competition ...

Digital Infrastructures for Research 2017 to announce Call for Abstracts ...

HPC alliance GW4 shortlisted for Times Higher Education award ...

New GPU power for machine learning and HPC at CSC Finland ...

Mexico launches HPC initiative for Energy Research and Development supported by BSC ...

Middleware

PGI 17.7 compilers for heterogeneous supercomputing now available ...

Hardware

Supermicro launches petabyte scale 1U server and JBOF ...

Packet partners with Arm to accelerate adoption of Armv8-A for data centre workloads ...

Xilinx, Arm, Cadence, and TSMC announce world's first CCIX silicon demonstration vehicle in 7nm process technology ...

Applications

Supercomputing power to study brain function ...

Julia joins Petaflop Club ...

BSC participates in eTRANSAFE, a project for new drug safety assessment and integrative data analysis research ...

NERSC supercomputers help Berkeley Lab scientists map key DNA protein complex ...

Study clarifies how neural nets think when processing language ...

Modelling a city's minuscule changes ...

The Cloud

Oracle joins the Cloud Native Computing Foundation ...

Dell EMC and IBM to offer VMware solutions on the IBM Cloud ...

VMware speeds customer time to value for SDDC and multi-Cloud management with new vRealize suite 2017 ...

IBM pioneers new approach to simulate chemistry with quantum computing


Credit: Kandala et al. - Nature
13 Sep 2017 Yorktown Heights - IBM scientists have developed a new approach to simulate molecules on a quantum computer that may one day help revolutionize chemistry and materials science. The scientists successfully used a seven-qubit quantum processor to address the molecular structure problem for beryllium hydride (BeH2) - the largest molecule simulated on a quantum computer to date. The results demonstrate a path of exploration for near-term quantum systems to enhance our understanding of complex chemical reactions that could lead to practical applications.

The team implemented a novel algorithm that is efficient with respect to the number of quantum operations required for the simulation. Using six qubits of a seven-qubit processor they were able to measure BeH2's lowest energy state, a key measurement for understanding chemical reactions. While this model of BeH2 can be simulated on a classical computer, IBM's approach has the potential to scale towards investigating larger molecules that would traditionally be seen to be beyond the scope of classical computational methods, as more powerful quantum systems get built. The results were published as the cover of the peer-reviewed journalNature.

To help showcase how quantum computers are adept to simulating molecules, developers and users of the IBM Q experience are now able to access a quantum chemistry Jupyter Notebook. The open source quantum chemistry Jupyter Notebook - available through the open access QISKit github repo - allows users to explore a method of ground state energy simulation for small molecules such as hydrogen and lithium hydride. Over a year ago, IBM launched the IBM Q experience by placing a robust five-qubit quantum computer on the Cloud for anyone to freely access, and most recently upgraded to a 16-qubit processor available for beta access.

The interplay of atoms and molecules is responsible for all matter that surrounds us in the world. However, even today's most powerful supercomputers cannot exactly simulate the interacting behaviour of all the electrons contained in a simple chemical compound such as caffeine. The goal is that we will have the ability to use quantum computers to wholly analyze molecules and chemical reactions, which could help accelerate research and lead to the creation of novel materials, development of more personalized drugs, or discovery of more efficient and sustainable energy sources.

"Thanks to Nobel laureate Richard Feynman, if the public knows one thing about quantum, it knows that nature is quantum mechanical. This is what our latest research is proving - we have the potential to use quantum computers to boost our knowledge of natural phenomena in the world", stated Dario Gil, vice president of AI research and IBM Q, IBM Research. "Over the next few years, we anticipate IBM Q systems' capabilities to surpass what today's conventional computers can do, and start becoming a tool for experts in areas such as chemistry, biology, healthcare and materials science."

"The IBM team carried out an impressive series of experiments that holds the record as the largest molecule ever simulated on a quantum computer", stated Alán Aspuru-Guzik, professor of chemistry and chemical biology at Harvard University. "When quantum computers are able to carry out chemical simulations in a numerically exact way, most likely when we have error correction in place and a large number of logical qubits, the field will be disrupted. Exact predictions will result in molecular design that does not need calibration with experiment. This may lead to the discovery of new small-molecule drugs or organic materials."

Instead of forcing previously known classical computing methods onto quantum hardware, the scientists reversed the approach by building an algorithm suited to the capability of the current available quantum devices. This allows for extracting the maximal quantum computational power to solve problems that grow exponentially more difficult for classical computers. To characterize the computational power, IBM has adopted a new metric, Quantum Volume. It accounts for the number and quality of qubits, circuit connectivity, and error rates of operations. You can learn more at https://ibm.biz/BdiaQe .

Chemistry is one example of a broader set of problems that quantum computers are potentially well-suited to tackle. Quantum computers also have the potential to explore complex optimization routines, as might be found in transportation, logistics or financial services. They could even help advance machine learning and artificial intelligence, which relies on optimization algorithms. Earlier this year, IBM scientists and collaborators demonstrated there is a defined advantage to run a certain type of machine learning algorithm on a quantum computer.

For future quantum applications, IBM anticipates certain parts of a problem to be run on a classical machine while the most computationally difficult tasks might be off-loaded to the quantum computer. This is how businesses and industries will be able to adopt quantum computing into their technology infrastructure and solutions. To get started today, developers, programmers and researchers can run quantum algorithms, work with individual quantum bits, and explore tutorials and simulations on the IBM Q experience. As well, IBM has commercial partners exploring practical quantum applications through the IBM Research Frontiers Institute.

Abhinav Kandala, Antonio Mezzacapo, Kristan Temme, Maika Takita, Markus Brink, Jerry M. Chow, and Jay M. Gambetta are the authors of the paper titled " Hardware-efficient Variational Quantum Eigensolver for Small Molecules and Quantum Magnets ", which appears inNature- doi:10.1038/nature23879.

To read more on the methodology of IBM's new approach to quantum chemistry, you can visit http://ibm.biz/Bdjjg5 .

Source: IBM

Back to Table of contents

Primeur weekly 2017-09-18

Special

2017 - Another year on the Road to Exascale: The state of exascale progress today ...

Focus

ETP4HPC plays instrumental role in development of European exascale programme ...

Atos/Bull to provide customers with mix of processor architectures and new BXI interconnect ...

Quantum computing

IBM pioneers new approach to simulate chemistry with quantum computing ...

The dark side of quantum computers ...

Toward unbreakable encrypted messages ...

First on-chip nanoscale optical quantum memory developed ...

Focus on Europe

HPC Advisory Council and ISC Group announce the 2018 Student Cluster Competition ...

Digital Infrastructures for Research 2017 to announce Call for Abstracts ...

HPC alliance GW4 shortlisted for Times Higher Education award ...

New GPU power for machine learning and HPC at CSC Finland ...

Mexico launches HPC initiative for Energy Research and Development supported by BSC ...

Middleware

PGI 17.7 compilers for heterogeneous supercomputing now available ...

Hardware

Supermicro launches petabyte scale 1U server and JBOF ...

Packet partners with Arm to accelerate adoption of Armv8-A for data centre workloads ...

Xilinx, Arm, Cadence, and TSMC announce world's first CCIX silicon demonstration vehicle in 7nm process technology ...

Applications

Supercomputing power to study brain function ...

Julia joins Petaflop Club ...

BSC participates in eTRANSAFE, a project for new drug safety assessment and integrative data analysis research ...

NERSC supercomputers help Berkeley Lab scientists map key DNA protein complex ...

Study clarifies how neural nets think when processing language ...

Modelling a city's minuscule changes ...

The Cloud

Oracle joins the Cloud Native Computing Foundation ...

Dell EMC and IBM to offer VMware solutions on the IBM Cloud ...

VMware speeds customer time to value for SDDC and multi-Cloud management with new vRealize suite 2017 ...