Related papers: Exploiting locality in quantum computation for qua…
Many-body localization, the persistence against electron-electron interactions of the localization of states with non-zero excitation energy density, poses a challenge to current methods of theoretical and numerical analysis. Numerical…
We introduce an optimisation method for variational quantum algorithms and experimentally demonstrate a 100-fold improvement in efficiency compared to naive implementations. The effectiveness of our approach is shown by obtaining…
We study the impact of quantum computation on the fundamental problem of testing the property of distributions. In particular, we focus on testing whether two unknown classical distributions are close or far enough, and propose the…
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere…
The performance of computational methods for many-body physics and chemistry is strongly dependent on the choice of basis used to cast the problem; hence, the search for better bases and similarity transformations is important for progress…
Quantum simulation is an important application of future quantum computers with applications in quantum chemistry, condensed matter, and beyond. Quantum simulation of fermionic systems presents a specific challenge. The Jordan-Wigner…
Accurately computing the free energies of biological processes is a cornerstone of computer-aided drug design but it is a daunting task. The need to sample vast conformational spaces and account for entropic contributions makes the…
An essential component of many sophisticated metaheuristics for solving combinatorial optimization problems is some variation of a local search routine that iteratively searches for a better solution within a chosen set of immediate…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…
Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schr\"odinger equation with the wavefunction formalism. It is yet limited to small…
The NSF Workshop in Quantum Information and Computation for Chemistry assembled experts from directly quantum-oriented fields such as algorithms, chemistry, machine learning, optics, simulation, and metrology, as well as experts in related…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
A central result in the study of Quantum Hamiltonian Complexity is that the k-Local hamiltonian problem is QMA-complete. In that problem, we must decide if the lowest eigenvalue of a Hamiltonian is bounded below some value, or above…
Quantum computers promise to impact industrial applications, for which quantum chemical calculations are required, by virtue of their high accuracy. This perspective explores the challenges and opportunities of applying quantum computers to…
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is: how might we use imperfect near-term quantum computers to solve problems of practical value? We…
We discuss the locality problem in relativistic and nonrelativistic quantum theory. We show that there exists a formulation of quantum theory that, on one hand, preserves the mathematical apparatus of the standard quantum mechanics and, on…
We provide a new approach to error mitigation for quantum chemistry simulation that uses a Bravyi-Kitaev Superfast encoding to implement a quantum error detecting code within the fermionic encoding. Our construction has low-weight parity…
Rational design of compounds with specific properties requires conceptual understanding and fast evaluation of molecular properties throughout chemical compound space (CCS) -- the huge set of all potentially stable molecules. Recent…