Related papers: Increasing the representation accuracy of quantum …
Simulating chemical systems on quantum computers has been limited to a few electrons in a minimal basis. We demonstrate experimentally that the virtual quantum subspace expansion [Phys. Rev. X 10, 011004 (2020)] can achieve full basis…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…
The implementation and practicality of quantum algorithms highly hinge on the quality of operations within a quantum processor. Therefore, including realistic error models in quantum computing simulation platforms is crucial for testing…
It is imperative that useful quantum computers be very difficult to simulate classically; otherwise classical computers could be used for the applications envisioned for the quantum ones. Perfect quantum computers are unarguably…
Simulating chemical dynamics is computationally challenging, especially for nonadiabatic dynamics, where numerically exact classical simulations scale exponentially with system size, becoming intractable for even small molecules. On quantum…
Quantum simulations of chemistry in first quantization offer important advantages over approaches in second quantization including faster convergence to the continuum limit and the opportunity for practical simulations outside the…
Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the fermionic problem in a bosonic system of qubits. By exploiting the block diagonality of a fermionic Hamiltonian, we show that the number of…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Quantum circuit simulations are critical for evaluating quantum algorithms and machines. However, the number of state amplitudes required for full simulation increases exponentially with the number of qubits. In this study, we leverage data…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
Classical simulations of quantum circuits are limited in both space and time when the qubit count is above 50, the realm where quantum supremacy reigns. However, recently, for the low depth circuit with more than 50 qubits, there are…
Quantum computing is greatly advanced in recent years and is expected to transform the computation paradigm in the near future. Quantum circuit simulation plays a key role in the toolchain for the development of quantum hardware and…
We propose a quantum algorithm to simulate the dynamics in quantum chemistry problems. It is based on adding fresh qubits at each Trotter step, which enables a simpler implementation of the dynamics in the extended system. After each step,…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
As quantum computing technology improves and quantum computers with a small but non-trivial number of N > 100 qubits appear feasible in the near future the question of possible applications of small quantum computers gains importance. One…
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…
In order to evaluate, validate, and refine the design of new quantum algorithms or quantum computers, researchers and developers need methods to assess their correctness and fidelity. This requires the capabilities of quantum circuit…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…