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Background: Understanding electronic interactions in protein active sites is fundamental to drug discovery and enzyme engineering, but remains computationally challenging due to exponential scaling of quantum mechanical calculations.…

In this work, we investigate the capability of known quantum-computing algorithms for fault-tolerant quantum computing to simulate the laser-driven electron dynamics in small molecules such as lithium hydride. These computations are…

Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…

Simulating real-time dynamics under a Hamiltonian is a central goal of quantum information science. While numerous Hamiltonian-simulation quantum algorithms have been proposed, the effects of physical noise have rarely been incorporated…

We report the realization of a nuclear magnetic resonance computer with three quantum bits that simulates an adiabatic quantum optimization algorithm. Adiabatic quantum algorithms offer new insight into how quantum resources can be used to…

Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…

Bosonic quantum devices, which utilize harmonic oscillator modes to encode information, are emerging as a promising alternative to conventional qubit-based quantum devices, especially for the simulation of vibrational dynamics and…

Compact representations of fermionic Hamiltonians are necessary to perform calculations on quantum computers that lack error-correction. A fermionic system is typically defined within a subspace of fixed particle number and spin while…

In this paper we develop a quantum algorithm to realize finite temperature simulation on a quantum computer. As quantum computers use real-time evolution we did not use the imaginary time methods popular on classical algorithms. Instead, we…

In fault-tolerant quantum computing, the cost of calculating Hamiltonian eigenvalues using the quantum phase estimation algorithm is proportional to the constant scaling the Hamiltonian matrix block-encoded in a unitary circuit. We present…

Here we explore which heuristic quantum algorithms for combinatorial optimization might be most practical to try out on a small fault-tolerant quantum computer. We compile circuits for several variants of quantum accelerated simulated…

Simulating Hamiltonian dynamics is one of the most fundamental and significant tasks for characterising quantum materials. Recently, a series of quantum algorithms employing block-encoding of Hamiltonians have succeeded in providing…

As a milestone for general-purpose computing machines, we demonstrate that quantum processors can be programmed to efficiently simulate dynamics that are not native to the hardware. Moreover, on noisy devices without error correction, we…

Large-scale classical simulation of quantum computers is crucial for benchmarking quantum algorithms, establishing boundaries of quantum advantage and exploring heuristic quantum algorithms. We present a full-state vector simulation…

We propose a (theoretical ;-) model for quantum computation where the result can be read out from the time average of the Hamiltonian dynamics of a 2-dimensional crystal on a cylinder. The Hamiltonian is a spatially local interaction among…

Open quantum systems host a wide range of intriguing phenomena, yet their simulation on well-controlled quantum devices is challenging, owing to the exponential growth of the Hilbert space and the inherently non-unitary nature of the…

Achieving chemical accuracy with shallow quantum circuits is a significant challenge in quantum computational chemistry, particularly for near-term quantum devices. In this work, we present a Clifford-based Hamiltonian engineering…

Recently, a generalization of the standard optical multiport was proposed [Phys. Rev. A 93, 043845 (2016)]. These directionally unbiased multiports allow photons to reverse direction and exit backwards from the input port, providing a…

The difficulty of simulating quantum dynamics depends on the norm of the Hamiltonian. When the Hamiltonian varies with time, the simulation complexity should only depend on this quantity instantaneously. We develop quantum simulation…

Simulation of time dynamical physical problems has been a challenge for classical computers due to their time-complexity. To demonstrate the dominance of quantum computers over classical computers in this regime, here we simulate a…