10 papers · ranked by Valyu relevance
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This work provides a rigorous theoretical investigation of selective error correction strategies for variational quantum algorithms, with focus on understanding the interplay between error suppression, circuit trainability, and computational resource requirements. We develop a mathematical framework that characterizes…
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Performing ab initio calculations on large molecular systems is challenging. Fragment-based quantum chemistry (FBQC) provides an efficient alternative. We introduce GAMA(Grid-Adapted-Manybody Analysis), a many-body based expansion (MBE) method that fragments a molecular system into grid-based monomers. Additionally…
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This paper develops a comprehensive theoretical framework for designing quantum memory systems with enhanced resilience to thermal decoherence through engineered lattice geometries and protective structures. We formulate a unified mathematical description connecting material properties, geometric configurations, and…
Mårten Skogh, Phalgun Lolur, Werner Dobrautz, Christopher Warren + 5 more
There is currently no combination of quantum hardware and algorithms that can provide an advantage over conventional calculations of molecules or materials. However, if or when such a point is reached, new strategies will be needed to verify predictions made using quantum devices. We propose that the electron density…
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One of the main applications for which quantum computers are hoped to find utility is in simulating ground state energies and other observables of molecular chemical systems. The recently proposed sample-based diagonalization method is a readily implementable method for this task on current-day hardware using short…
Surajit Nandi, Jonas Busk, Peter Bjørn Jørgensen, Tejs Vegge + 1 more
Workflows to predict chemical reaction networks based on density functional theory (DFT) are prone to systematic errors in reaction energy due to the extensive use of cheap DFT exchange-correlation functionals to limit computational cost. Recently, machine learning-based models are increasingly applied to mitigate this…
Montgomery Gray, Paige Bowling, John Herbert
A widespread belief persists that the Boys-Bernardi function counterpoise (CP) procedure "overcorrects" supramolecular interaction energies for the effects of basis-set superposition error. To the extent that this is true for correlated wave function methods, it is usually an artifact of low-quality basis sets, but the…
Richard Winpenny, Edmund Little, Jacob Mrozek, Ciaran J Rogers + 4 more
Quantum information processing promises to revolutionise computing; quantum algorithms have been discovered that address common tasks significantly more efficiently than their classical counterparts. For a physical system to be a viable quantum computer it must be possible to initialise its quantum state, to realise a…
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Material properties calculated using density functional theory (DFT) are often corrected to more closely match experimental values, but the most common correction method has flaws that lead to unphysical results and false positives in the material discovery process. In this work, we show that these flaws stem from the…
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Strong coupling and environmental memory render many open quantum systems intractable to classical computation. To overcome this barrier, we present a variational quantum algorithm capable of solving generalized form time-local quantum master equations directly on Noisy Intermediate-Scale Quantum (NISQ) processors. Our…