Related papers: Quantum algorithm for simulating non-adiabatic dyn…
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…
Simulation of non-adiabatic dynamics of a quantum system coupled to dissipative environments poses significant challenges. New sophisticated methods are regularly being developed with an eye towards moving to larger systems and more…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Molecular-orbital-based machine learning (MOB-ML) provides a general framework for the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. We demonstrate the importance of preserving physical…
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…
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…
Quantum information platforms enable analog quantum simulations, such as quantum annealing, offering a promising route to solving complex combinatorial optimization problems. Here, we propose a quantum information architecture based on…
Nonadiabatic geometric quantum computation provides a means to perform fast and robust quantum gates. It has been implemented in various physical systems, such as trapped ions, nuclear magnetic resonance and superconducting circuits.…
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…
A computation in adiabatic quantum computing is implemented by traversing a path of nondegenerate eigenstates of a continuous family of Hamiltonians. We introduce a method that traverses a discretized form of the path: At each step we apply…
The nonadiabatic holonomic quantum computation based on three-level systems has wide applicability experimentally due to its simpler energy level structure requirement and inherent robustness from the geometric phase. However, in previous…
With a view toward addressing the explosive growth in the computational demands of nuclear structure and reactions modeling, we develop a novel quantum algorithm for neutron-nucleus simulations with general potentials, which provides…
Nonadiabatic dynamical processes are one of the most important quantum mechanical phenomena in chemical, materials, biological, and environmental molecular systems, where the coupling between different electronic states is either inherent…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
We develop a semi-classical method to simulate the motion of atoms in a dissipative optical lattice. Our method treats the internal states of the atom quantum mechanically, including all nonadiabatic couplings, while position and momentum…
Many physical and chemical processes in the condensed phase environment exhibit non-Markovian quantum dynamics. As such simulations are challenging on classical computers, we developed a variational quantum algorithm that is capable of…
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…
Open-system quantum dynamics described by non-Hermitian effective Hamiltonians have become a subject of considerable interest. Studies of non-Hermitian physics have revealed general principles, including relationships between the topology…
We introduce a quantum algorithm for simulating the time-dependent Dirac equation in 3+1 dimensions using discrete-time quantum walks. Thus far, promising quantum algorithms have been proposed to simulate quantum dynamics in…
Recently, nonadiabatic geometric quantum computation has been received much attention, due to its fast manipulation and intrinsic error-resilience characteristics. However, to obtain universal geometric quantum control, only limited and…