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Primeur weekly 2019-01-07

Focus

What has EuroHPC in store for 2019? ...

Crowd computing

Nerdalize to announce bankruptcy ...

Quantum computing

Fujitsu launches next generation Quantum-Inspired Digital Annealer Service ...

Accenture awarded US patent for combining classical and quantum computing with potential to address previously unsolvable business problems ...

Quantum chemistry on quantum computers ...

Hybrid qubits solve key hurdle to quantum computing ...

Quantum Maxwell's demon 'teleports' entropy out of a qubit ...

Focus on Europe

Atos unveils modern and energy-efficient data centre with Yvelines departmental Council, positioning region as global technical hub ...

Forschungszentrum Jülich gets 36 million euro from German federal and state governments for computers of the future ...

Hardware

Mellanox Technologies names Doug Ahrens as Chief Financial Officer ...

SDSC's Trestles supercomputer still going strong more than three years later ...

Solarflare leads the way in making flash drive networking simple and scalable ...

Applications

Engine of cosmic evolution: Eve Ostriker looks under the hood ...

Atos reveals the 15 shortlisted teams of the 2019 Atos IT Challenge dedicated to Artificial Intelligence for Sustainability ...

Physicists record 'lifetime' of graphene qubits ...

Researchers monitor electron behaviour during chemical reactions for the first time ...

UK aid will be even quicker and smarter in 2019 ...

Four new eScience collaborations to start in 2019 ...

Research Data Netherlands to announce winners Dutch Data Prize 2018 ...

ASC Student Supercomputer Challenge provides a platform for international youth science and technology exchange ...

The Cloud

WekaIO achieves Amazon Web Services Storage Competency status for Primary Storage ...

Supermicro establishes new facility to optimize Cloud solutions with Intel in Europe ...

Supermicro report highlights environmental impact of today's Cloud-scale data centres ...

Quantum chemistry on quantum computers

2 Jan 2019 Osaka - Quantum computing and quantum information processing technology have attracted attention in recently emerging fields. Among many important and fundamental issues in nowadays science, solving Schroedinger Equation (SE) of atoms and molecules is one of the ultimate goals in chemistry, physics and their related fields.

SE is "First Principle" of non-relativistic quantum mechanics, whose solutions termed wave-functions can afford any information of electrons within atoms and molecules, predicting their physico-chemical properties and chemical reactions. Researchers from Osaka City University (OCU) in Japan, Dr. K. Sugisaki, Profs. K. Sato and T. Takui and coworkers have found a novel quantum algorithm enabling us to perform full configuration interaction (Full-CI) calculations suitable for "chemical reactions" without exponential/combinatorial explosion.

Full-CI gives the exact numerical solutions of SE, which are intractable problems with any supercomputers. Such a quantum algorithm contributes to the acceleration of implementing practical quantum computers. Nowadays chemistry and physics have sought to predict complex chemical reactions by invoking Full-CI approaches since 1929, but never been successful until now. Now Full-CI calculations are potentially capable of predicting chemical reactions, and a new Full-CI approach suitable for the prediction is implemented on quantum computers, for the first time.

The paper has been published on January 2, 2019 in ACS (American Chemical Society) Central Science .

They stated: "As Dirac claimed in 1929 when quantum mechanics was established, the exact application of mathematical theories to solve SE leads to equations too complicated to be soluble . In fact, the number of variables to be determined in the Full-CI method grows exponentially against the system size, and it easily runs into astronomical figures such as exponential explosion. For example, the dimension of the Full-CI calculation for benzene molecule C6H6, in which only 42 electrons are involved, amounts to 1044, which are impossible to be dealt with by any supercomputers. What is worse, molecular systems during the dissociation process are characterized by extremely complex electronic structures (multiconfigurational nature), and relevant numerical calculations are impossible on any supercomputers."

According to the OCU research group, quantum computers can date back to a Feynman's suggestion in 1982 that the quantum mechanics can be simulated by a computer itself built of quantum mechanical elements which obey quantum mechanical laws. After more than 20 years later, Prof. Aspuru-Guzik, Harvard University - Toronto University since 2018 - and coworkers proposed a quantum algorithm capable of calculating the energies of atoms and molecules not exponentially but polynomially against the number of the variables of the systems, making a breakthrough in the field of quantum chemistry on quantum computers.

When Aspuru's quantum algorithm is applied to the Full-CI calculations on quantum computers, good approximate wave functions close to the exact wave functions of SE under study are required, otherwise bad wave functions need an extreme number of steps of repeated calculations to reach the exact ones, hampering the advantages of quantum computing. This problem becomes extremely serious for the analyses of chemical reactions, which have many multi-configurational nature due to electrons not participating in chemical bonding during the bond dissociation. The OCU researchers have tackled this problem, one of the most intractable issues in quantum science and chemistry, and made a breakthrough in implementing a new quantum algorithm generating particular wave functions termed configuration state functions (CSFs) in polynomial computing time in 2016 and 2018.

The previously proposed algorithms for quantum computing, however, are still demanding to efficiently solve SE for whole chemical reaction pathways, which inevitably involve the dissociation and formation of many chemical bonds and, as a result, generate so many electrons not participating in chemical bonds, making the quantum algorithms difficult to apply, termed "Quantum Dilemma". The OCU researchers have introduced a "diradical character, yi(0 ~ 1)" to measure and characterize the nature of open shell electronic structures, and exploited the diradical characters to construct multi-configurational wave functions required for chemical reactions, executing the Full-CI calculations along the whole reaction pathways on quantum computers.

This new procedure requires no time-consuming sophisticated post-Hartree-Fock calculations, avoiding the exponential explosion of the calculation and solving "Quantum Dilemma", for the first time. The OCU group stated: "This is the first example of a practical quantum algorithm, which makes quantum chemical calculations for predicting chemical reaction pathways realizable on quantum computers equipped with a sizable number of qubits. The implementation empowers practical applications of quantum chemical calculations on quantum computers in many important fields of chemistry and materials science."

Source: Osaka City University

Back to Table of contents

Primeur weekly 2019-01-07

Focus

What has EuroHPC in store for 2019? ...

Crowd computing

Nerdalize to announce bankruptcy ...

Quantum computing

Fujitsu launches next generation Quantum-Inspired Digital Annealer Service ...

Accenture awarded US patent for combining classical and quantum computing with potential to address previously unsolvable business problems ...

Quantum chemistry on quantum computers ...

Hybrid qubits solve key hurdle to quantum computing ...

Quantum Maxwell's demon 'teleports' entropy out of a qubit ...

Focus on Europe

Atos unveils modern and energy-efficient data centre with Yvelines departmental Council, positioning region as global technical hub ...

Forschungszentrum Jülich gets 36 million euro from German federal and state governments for computers of the future ...

Hardware

Mellanox Technologies names Doug Ahrens as Chief Financial Officer ...

SDSC's Trestles supercomputer still going strong more than three years later ...

Solarflare leads the way in making flash drive networking simple and scalable ...

Applications

Engine of cosmic evolution: Eve Ostriker looks under the hood ...

Atos reveals the 15 shortlisted teams of the 2019 Atos IT Challenge dedicated to Artificial Intelligence for Sustainability ...

Physicists record 'lifetime' of graphene qubits ...

Researchers monitor electron behaviour during chemical reactions for the first time ...

UK aid will be even quicker and smarter in 2019 ...

Four new eScience collaborations to start in 2019 ...

Research Data Netherlands to announce winners Dutch Data Prize 2018 ...

ASC Student Supercomputer Challenge provides a platform for international youth science and technology exchange ...

The Cloud

WekaIO achieves Amazon Web Services Storage Competency status for Primary Storage ...

Supermicro establishes new facility to optimize Cloud solutions with Intel in Europe ...

Supermicro report highlights environmental impact of today's Cloud-scale data centres ...