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Accurate and efficient ab initio Quantum Chemistry calculations on current and near-term noisy intermediate-scale Quantum Computers for relevant chemical problems

Project description

Exploiting current and near-term quantum computers for quantum chemistry problems

The term noisy intermediate-scale quantum (NISQ) was proposed a few years ago. It refers to devices with an intermediate number of qubits (50 to a few hundred) whose noisy quantum gates prevent fault tolerance being achieved, limiting the size of quantum circuits that can reliably execute computations. These are a step on the path to fully fault-tolerant quantum computing with millions of qubits. With the support of the Marie Skłodowska-Curie Actions programme, the QC-SQUARED project will show that quantum chemistry calculations can benefit from this NISQ hardware relative to classical computing. The team will develop methods and algorithms that enable the benefits, paving the way for exploitation of already-existing NISQ technologies.


Quantum computing has the potential to provide an exponential speedup
compared to classical computers, but the practical implementation is still in its infancy.
Two central questions are:
(1) in which field the current noisy intermediate-scale quantum (NISQ) hardware
can provide benefits compared to classical computers and
(2) which methods and algorithms enable this advantage?
The aim of this project is to answer these questions by enabling
accurate and efficient Quantum Chemistry calculations on current and near-term Quantum Computers
for relevant chemical and physical problems.
This paves the road to simulate strongly correlated electron systems of
high scientific and economical interest, where
accurate approaches are needed to understand groundbreaking chemical and physical phenomena,
like high-temperature superconductivity, photosynthesis or nitrogen fixation.
It will be achieved by developing and implementing novel quantum algorithms
based on the combination of the transcorrelated (TC) method
and a complete active space self-consistent field (CASSCF) embedding approach.
The TC method will reduce the necessary quantum resources by
providing accurate results for a small strongly correlated region already with small basis sets.
While CASSCF will allow to target more realistic systems by embedding the
correlated region self-consistently in a larger environment, which is efficiently described
by inexpensive mean-field approaches.
This project has the potential to go beyond the state-of-the-art by:
(a) pushing the boundaries of currently possible quantum chemical calculations,
allowing further theoretical understanding and practical design of quantum materials
and (b) pave the road toward scientific and economical relevance of quantum computing
already in the NISQ era.




Net EU contribution
€ 222 727,68
412 96 Goteborg

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Södra Sverige Västsverige Västra Götalands län
Activity type
Higher or Secondary Education Establishments
EU contribution
No data

Partners (1)