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Quantum-computing related developments

On this page we post about interesting quantum-computing related research and news which we are following.

Quantum computing’s potential impact on the chemical sector

Quantum computing’s potential impact on the chemical sector

Quantum chemistry

In this article by McKinsey & Co, a strategy consulting firm, Florian Budde and Daniel Volz state that the chemical companies must act now to capture the benefits of quantum computing. Of course we at Qu & Co are a bit biased on this topic, but we do agree with the authors that the chemical sector is likely to be an early beneficiary of the vastly expanded modeling and computational capabilities, which is promised to be unlocked by quantum computing.

Quantum Chemistry on Quantum Annealers

Quantum Chemistry on Quantum Annealers

Quantum chemistry

Thus far, quantum chemistry quantum algorithms have been experimentally demonstrated only on gate-based quantum computers. Efforts have been made to also map the chemistry problem Fermionic Hamiltonian to an Ising Hamiltonian in order to solve it on a quantum annealer.  However, the number of qubits required still scales exponentially with the problem size (the number of orbitals considered in the electronic structure problem). As an alternative, this paper presents a different approach exploiting the efficiency at which quantum annealers can solve discrete optimization problems, and mapping a qubit coupled cluster method to this form. They simulate their method on an ideal Ising machine and on a D-Wave 2000Q system, and find promising success rates for smaller molecules. However, further investigation would be necessary to investigate the usability for larger or more complex systems, as the scaling of their folding technique with the number of local minima is unknown. In addition, it is unclear from the experimental data whether the limitations of the D-Wave system  as compared to a perfect Ising machine could hinder expected performance gains for more complex systems.

Individual error correction applied to quantum-chemistry calculations using the VQE algorithm

Individual error correction applied to quantum-chemistry calculations using the VQE algorithm

Quantum chemistry

Recently, promising experimental results have been shown for quantum-chemistry calculations using small, noisy quantum processors. As full scale fault-tolerant error correction is still many years away, near-term quantum computers will have a limited number of qubits, and each qubit will be noisy. Methods that reduce noise and correct errors without doing full error correction on every qubit will help extend the range of interesting problems that can be solved in the near-term. In this paper Otten et al. present a scheme for accounting (and removal) of errors in observables determined from quantum algorithms and apply this scheme to the variational quantum eigensolver algorithm, simulating the calculation of the ground state energy of equilibrium H2 and LiH in the presence of several noise sources, including amplitude damping, dephasing, thermal noise, and correlated noise. They show that their scheme provides a decrease in the needed quality of the qubits by up to two orders of magnitude.

Comparison of quantum computing methods for simulating the Hamiltonian of H2O

Comparison of quantum computing methods for simulating the Hamiltonian of H2O

Quantum chemistry

In this paper Bian et al. compare four different quantum simulation methods to simulate the ground state energy of the Hamiltonian for the water molecule on a quantum computer, being 1) the phase estimation algorithm based on Trotter decomposition, 2) phase estimation based on the direct implementation of the Hamiltonian, 3) direct measurement based on the implementation of the Hamiltonian and 4) the variational quantum eigensolver (classical-quantum hybrid) algorithm. They compare a.o. the required number of qubits, gate-complexity, accuracy/error. 

Quantum chemistry calculations using the VQE algorithm on a trapped-ion quantum simulator

Quantum chemistry calculations using the VQE algorithm on a trapped-ion quantum simulator

Quantum chemistry

Efficient quantum simulations of classically intractable instances of the associated electronic structure problem promise breakthroughs in our understanding of basic chemistry and could revolutionize research into new materials, pharmaceuticals, and industrial catalysts. In Quantum Computational Chemistry solutions, the Variational Quantum Eigensolver (VQE) algorithm offers a hybrid classical-quantum, and thus low quantum circuit depth, alternative to the Phase Estimation algorithm used to measure the ground-state energy of a molecular Hamiltonian. In this paper, Hempel et al. use a digital quantum simulator based on trapped ions to experimentally investigate the VQE algorithm for the calculation of molecular ground state energies of two simple molecules  (H2 and LiH) and experimentally demonstrate and compare different encoding methods using up to four qubits. 

XtalPi closes series B funding of $ 15 mln

XtalPi closes series B funding of $ 15 mln

Quantum chemistry

XtalPi, a computation-driven pharmaceutical technology company, closed a series B funding of $ 15 mln led by Sequoia China, with participation from Google and existing investor Tencent. To date, XtalPi raised over $ 20 mln. Although the company does not (yet) uses quantum computing, it combines AI, quantum physics, and cloud-HPC, to compute and predict characteristics of small-molecule drugs and solid forms. Founded was founded in 2014 by a group of quantum physicists at MIT.

Quantum chemistry simulation on IBM QX5 and Rigetti 19Q

Quantum chemistry simulation on IBM QX5 and Rigetti 19Q

Quantum chemistry

Quantum computers promise to reduce the computational complexity of simulating quantum many-body systems from exponential to polynomial. Much effort is being put in reducing the complexity of the necessary algorithms, to allow them to be run on noisy intermediate scale quantum computers. In this paper, Dumitrescu et al. report a quantum simulation of the deuteron binding energy on 2 such small-scale noisy cloud accessible quantum processors (the IBM QX5 and Rigetti 19Q).

Low-depth circuit ansatz for preparing correlated fermionic states on a quantum computer

Low-depth circuit ansatz for preparing correlated fermionic states on a quantum computer

Quantum chemistry

Understanding and modeling the behavior of large numbers of interacting fermions is key to understanding the macroscopic properties of matter. However, the memory required to represent such a many-body state scales exponentially with the number of fermions, which makes simulation of many interesting cases intractable on classical computers. Algorithms leveraging the advantages of quantum computers for quantum simulations have steadily been developed in the past two decades. Variational quantum eigensolvers (VQE) have recently appeared as a promising class of quantum algorithms designed to prepare states for such quantum simulations. Low-depth circuits for such state preparation and quantum simulation are needed for practical quantum chemistry applications on near-term quantum devices with limited coherence. In this paper, Dallaire-Demers et al. present a new type of low-depth VQE ansatz, which should be in reach of near-term quantum devices and which can accurately prepare the ground state of correlated fermionic systems.

Open Fermion: The Electronic Structure Package for Quantum Computers

Open Fermion: The Electronic Structure Package for Quantum Computers

Quantum chemistry

Quantum Computational Chemistry is one of the most promising applications for both near-term and large scale fault-tolerant quantum-computers. In this paper, McClean et al. present Open Fermion (www.openfermion.org), an open-source software library written largely in Python, aimed at enabling the simulation of fermionic models and quantum chemistry problems on quantum hardware. Without such a library, developing and studying algorithms for these problems is be difficult due to the prohibitive amount of domain knowledge required in both the area of chemistry and quantum algorithms. Beginning with an interface to common electronic structure packages, it simplifies the translation between a molecular specification and a quantum circuit for solving or studying the electronic structure problem on a quantum computer, minimizing the amount of domain expertise required to enter the field.

Survey of Quantum Computational Chemistry

Survey of Quantum Computational Chemistry

Quantum chemistry

This report by Olson et al. summarizes the resuts of an NSF Workshop on Quantum Computational Chemistry held in November 2016. The workshop was attended by a wide range of experts from directly quantum-oriented fields such as algorithms, chemistry, machine learning, optics, simulation, and metrology, as well as experts in related fields such as condensed matter physics, biochemistry, physical chemistry, inorganic and organic chemistry, and spectroscopy. The goal of the workshop was to summarize recent progress in research at the interface of quantum information science and chemistry as well as to discuss the promising research challenges and opportunities in the field.