Related papers: Quantum algorithm for simulating non-adiabatic dyn…
The quantum circuit model is the de-facto way of designing quantum algorithms. Yet any level of abstraction away from the underlying hardware incurs overhead. In the era of near-term, noisy, intermediate-scale quantum (NISQ) hardware with…
Molecular dynamics is based on solving Newton's equations for many-particle systems that evolve along complex, highly fluctuating trajectories. The orbital instability and short-time complexity of Newtonian orbits is in sharp contrast to…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
We propose an experimentally feasible scheme to achieve quantum computation based on nonadiabatic geometric phase shifts, in which a cyclic geometric phase is used to realize a set of universal quantum gates. Physical implementation of this…
Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may serve as a platform for the analog-quantum simulation of chemical dynamics that is beyond…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
We propose a scheme to achieve quantum computation with neutral atoms whose interactions are catalyzed by single photons. Conditional quantum gates, including an $N$-atom Toffoli gate and nonlocal gates on remote atoms, are obtained through…
This paper proposes a special-purpose system to achieve high-accuracy and high-efficiency machine learning (ML) molecular dynamics (MD) calculations. The system consists of field programmable gate array (FPGA) and application specific…
We develop a new algorithm for the Brownian dynamics of soft matter systems that evolves time by spatially correlated Monte Carlo moves. The algorithm uses vector wavelets as its basic moves and produces hydrodynamics in the low Reynolds…
A practical quantum computer must be capable of performing high fidelity quantum gates on a set of quantum bits (qubits). In the presence of noise, the realization of such gates poses daunting challenges. Geometric phases, which possess…
Standard adiabatic protocols for superconducting qubits often face a trade-off between gate speed and decoherence. In this work, using IBM Quantum 127-qubit processors (ibm_fez and ibm_kingston), we report the discovery of a fundamental…
Standard quantum mechanics predicts the non-conservation of state norms and probability when the fundamental requirement of the Hermiticity of the Hamiltonian is relaxed. Biorthogonal quantum mechanics, or the more general metric formalism,…
Designing proper time-dependent control fields for slowly varying the system to the ground state that encodes the problem solution is crucial for adiabatic quantum computation. However, inevitable perturbations in real applications demand…
For 35 years, {\it ab initio} molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD applications are limited by computational cost to systems with…
For circuit-based quantum computation, experimental implementation of universal set of quantum logic gates with high-fidelity and strong robustness is essential and central. Quantum gates induced by geometric phases, which depend only on…
Neutral atoms are a promising choice for scalable quantum computing architectures. Features such as long distance interactions and native multiqubit gates offer reductions in communication costs and operation count. However, the trapped…
Quantum computers could potentially simulate the dynamics of systems such as polyatomic molecules on a much larger scale than classical computers. We investigate a general quantum computational algorithm that simulates the time evolution of…
Every physical regime is some sort of approximation of reality. One lesser-known realm that is the semiquantal regime, which may be used to describe systems with both classical and quantum subcomponents. In the present review, we discuss…
Nonadiabatic geometric quantum computation (NGQC) has emerged as an excellent proposal for achieving fast and robust quantum control against control errors. However, previous NGQC protocols could not be strongly resilient against the noise…
Quantum dynamics can be simulated on a quantum computer by exponentiating elementary terms from the Hamiltonian in a sequential manner. However, such an implementation of Trotter steps has gate complexity depending on the total Hamiltonian…