Related papers: A Quantum-compute Algorithm for Exact Laser-driven…
Constraints in power consumption and computational power limit the skill of operational numerical weather prediction by classical computing methods. Quantum computing could potentially address both of these challenges. Herein, we present…
Quantum computation offers potential exponential speedups for simulating certain physical systems, but its application to nonlinear dynamics is inherently constrained by the requirement of unitary evolution. We propose the quantum Koopman…
We introduce a combined molecular dynamics (MD) and quantum trajectories (QT) code to simulate the effects of near-resonant optical fields on state-vector evolution and particle motion in a collisional system. In contrast to collisionless…
The nonlinear Schr\"odinger equation (NLSE) is a fundamental model that describes diverse complex phenomena in nature. However, simulating the NLSE on a quantum computer is inherently challenging due to the presence of the nonlinear term.…
We describe a simple, efficient method for simulating Hamiltonian dynamics on a quantum computer by approximating the truncated Taylor series of the evolution operator. Our method can simulate the time evolution of a wide variety of…
Quantum imaginary time evolution (QITE) is one of the promising candidates for finding eigenvalues and eigenstates of a Hamiltonian. However, the original QITE proposal [Nat. Phys. 16, 205-210 (2020)], which approximates the imaginary time…
The simulation of quantum dynamics on a digital quantum computer with parameterized circuits has widespread applications in fundamental and applied physics and chemistry. In this context, using the hybrid quantum-classical algorithm,…
We present several improvements to the standard Trotter-Suzuki based algorithms used in the simulation of quantum chemistry on a quantum computer. First, we modify how Jordan-Wigner transformations are implemented to reduce their cost from…
The description of quantum many-body dynamics is extremely challenging on classical computers, as it can involve many degrees of freedom. On the other hand, the time evolution of quantum states is a natural application for quantum computers…
Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in…
Quantum Fourier transform (QFT) is a widely used building block for quantum algorithms, whose scalable implementation is challenging in experiments. Here, we propose a protocol of quadratic quantum Fourier transform (QQFT), considering cold…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Quantum computational fluid dynamics (QCFD) offers a promising alternative to classical computational fluid dynamics (CFD) by leveraging quantum algorithms for higher efficiency. This paper introduces a comprehensive QCFD method, including…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of single molecules, such as…