Related papers: Efficient geometric integrators for nonadiabatic q…
In this work we have presented a rather general and easy-to-apply method for discrete Hilbert space representation of quantum mechanical Green's operators. We have shown that if in some discrete Hilbert space basis representation 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…
This paper is devoted to a generalisation of the quantum adiabatic theorem to a nonlinear setting. We consider a Hamiltonian operator which depends on the time variable and on a finite number of parameters and acts on a separable Hilbert…
We present a family of modified Hermite integrators of arbitrary order possessing superior behaviour for the integration of Keplerian and near-Keplerian orbits. After recounting the derivation of Hermite N-body integrators of arbitrary…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
Within the present noisy intermediate-scale quantum-computing era, hybrid quantum-classical-processor algorithms have emerged as promising avenues for tackling electronic-structure eigenproblems. Among them, the so-called…
Adiabatic quantum computing is a general framework for preparing eigenstates of Hamiltonians on quantum devices. However, its digital implementation requires an efficient Hamiltonian simulation subroutine, which may introduce extra…
We show how to perform universal Hamiltonian and adiabatic computing using a time-independent Hamiltonian on a 2D grid describing a system of hopping particles which string together and interact to perform the computation. In this…
Efficient fourth order symplectic integrators are proposed for numerical integration of separable Hamiltonian systems H(p,q)=T(p)+V(q). Symmetric splitting coefficients with five to nine stages are obtained by higher order decomposition of…
Adiabatic evolution is a powerful technique in quantum information and computation. However, its performance is limited by the adiabatic theorem of quantum mechanics. In this scenario, shortcuts to adiabaticity, such as provided by the…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
Nonadiabatic holonomic quantum computation has robust feature in suppressing control errors because of its holonomic feature. However, this kind of robust feature is challenged since the usual way of realizing nonadiabatic holonomic gates…
There is a growing interest in the conservation of invariants when numerically solving a system of ordinary differential equations. Methods that exactly preserve these quantities in time are known as geometric integrators. In this paper we…
We propose explicit symplectic integrators of molecular dynamics (MD) algorithms for rigid-body molecules in the canonical and isothermal-isobaric ensembles. We also present a symplectic algorithm in the constant normal pressure and lateral…
We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-local qubit Hamiltonians with a small set of physically…
Achieving fast, excitation-free quantum control is a vital challenge in modern quantum technologies. In many cases, shortcuts to adiabaticity enable fast adiabatic-like protocols, yet determining control parameters that satisfy practical…
In the last two decades, significant effort has been put in understanding and designing so-called structure-preserving numerical methods for the simulation of mechanical systems. Geometric integrators attempt to preserve the geometry…
We prove the existence of a unitary transformation that enables two arbitrarily given Hamiltonians in the same Hilbert space to be transformed into one another. The result is straightforward yet, for example, it lays the foundation to…
Qubit-based variational quantum algorithms have undergone rapid development in recent years but still face several challenges. In this context, we propose a symmetry-enhanced digitized counterdiabatic quantum algorithm utilizing qudits…
At present, several models for quantum computation have been proposed. Adiabatic quantum computation scheme particularly offers this possibility and is based on a slow enough time evolution of the system, where no transitions take place. In…