Related papers: Quantum algorithm for simulating non-adiabatic dyn…
We propose a quantum algorithm for simulation of the Anderson transition in disordered lattices and study numerically its sensitivity to static imperfections in a quantum computer. In the vicinity of the critical point the algorithm gives a…
This article deals with non-adiabatic processes (i.e. processes excluded by the adiabatic theorem) from the geometrical (group-theoretical) point of view. An approximated formula for the probabilities of the non-adiabatic transitions is…
We explore a non-variational quantum state preparation approach combined with the ADAPT operator selection strategy in the application of preparing the ground state of a desired target Hamiltonian. In this algorithm, energy gradient…
Recently proposed non-adiabatic ring polymer molecular dynamics (NRPMD) approach has shown to provide accurate quantum dynamics by incorporating explicit electronic state descriptions and nuclear quantizations. Here, we present a rigorous…
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…
The geometric aspects of quantum mechanics are underlined most prominently by the concept of geometric phases, which are acquired whenever a quantum system evolves along a closed path in Hilbert space. The geometric phase is determined only…
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…
Non-adiabatic holonomic quantum computation in decoherence-free subspaces protects quantum information from control imprecisions and decoherence. For the non-collective decoherence that each qubit has its own bath, we show the…
A novel method of coherent manipulation of the electron tunneling in quantum-dots is proposed, which utilizes the quantum interference in nonadiabatic double-crossing of the discrete energy levels. In this method, we need only a smoothly…
There are a number of tasks in quantum information science that exploit non-transitional adiabatic dynamics. Such a dynamics is bounded by the adiabatic theorem, which naturally imposes a speed limit in the evolution of quantum systems.…
The study of real time dynamics of nuclear systems is of great importance to provide theoretical predictions of cross sections relevant for both terrestrial experiments as well as applications in astrophysics. First principles simulations…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
The main challenges in achieving high-fidelity quantum gates are to reduce the influence of control errors caused by imperfect Hamiltonians and the influence of decoherence caused by environment noise. To overcome control errors, a…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
Non-Hermitian quantum systems have recently attracted considerable attention due to their exotic properties. Though many experimental realizations of non-Hermitian systems have been reported, the non-Hermiticity usually resorts to the…
The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along the three principal dimensions of…
High-performance computing, together with a neural network model trained from data generated with first-principles methods, has greatly boosted applications of \textit{ab initio} molecular dynamics in terms of spatial and temporal scales on…
The goal of this paper is to introduce building blocks for adiabatic quantum algorithms. Adiabatic quantum computing uses the principle of quantum annealing, which implies that a carefully controlled energy solution is optimal and…
Nonadiabatic geometric phases are only dependent on the evolution path of a quantum system but independent of the evolution details, and therefore quantum computation based on nonadiabatic geometric phases is robust against control errors.…
Recent quantum algorithms pertaining to electronic structure theory primarily focus on threshold-based dynamic construction of ansatz by selectively including important many-body operators. These methods can be made systematically more…