Related papers: Non-adiabatic molecular quantum dynamics with quan…
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…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
The adiabatic quantum algorithm has drawn intense interest as a potential approach to accelerating optimization tasks using quantum computation. The algorithm is most naturally realised in systems which support Hamiltonian evolution, rather…
Adiabatic Quantum Computing relies on the quantum adiabatic theorem, which states that a quantum system evolves along its ground state with time if the governing Hamiltonian varies infinitely slowly. However, practical limitations force…
Adiabatic limit is the presumption of the adiabatic geometric quantum computation and of the adiabatic quantum algorithm. But in reality, the variation speed of the Hamiltonian is finite. Here we develop a general formulation of adiabatic…
Recent advances in quantum technologies and related experiments have created a need for highly accurate, versatile, and computationally efficient simulation techniques for the dynamics of open quantum systems. Long-lived correlation effects…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
Quantum algorithms for simulating electronic ground states are slower than popular classical mean-field algorithms such as Hartree-Fock and density functional theory, but offer higher accuracy. Accordingly, quantum computers have been…
The success of adiabatic quantum computation (AQC) depends crucially on the ability to maintain the quantum computer in the ground state of the evolution Hamiltonian. The computation process has to be sufficiently slow as restricted by the…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
Non-Markovian open quantum systems represent the most general dynamics when the quantum system is coupled with a bath environment. The quantum dynamics arising from many important applications are non-Markovian. Although for special cases,…
Recent advancements of intermediate-scale quantum processors have triggered tremendous interest in the exploration of practical quantum advantage. The simulation of fluid dynamics, a highly challenging problem in classical physics but vital…
The accurate computational study of wavepacket nuclear dynamics is considered to be a classically intractable problem, particularly with increasing dimensions. Here we present two algorithms that, in conjunction with other methods developed…
Counterdiabatic driving emerges as a valuable technique for implementing shortcuts to adiabaticity protocols, enhancing quantum technology applications. In this context, counterdiabatic quantum computing represents a new paradigm with the…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
Adiabatic processes are important for studying the dynamics of a time-dependent system. Conventionally, the adiabatic processes can only be achieved by varying the system slowly. We speed up both classical and quantum adiabatic processes by…
We present a quantum algorithm that analyzes time series data simulated by a quantum differential equation solver. The proposed algorithm is a quantum version of the dynamic mode decomposition algorithm used in diverse fields such as fluid…
Revealing possible long-living coherence in ultrafast processes allows detecting genuine quantum mechanical effects in molecules. To investigate such effects from a quantum chemistry perspective, we have developed a method for simulating…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…