Related papers: Efficient Simulation of Pre-Born-Oppenheimer Dynam…
Quantum simulation is a foundational application for quantum computers, projected to offer insights into complex quantum systems beyond the reach of classical computation. However, with the exception of Trotter-based methods, which suffer…
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…
We provide an explicit recursive divide and conquer approach for simulating quantum dynamics and derive a discrete first quantized non-relativistic QED Hamiltonian based on the many-particle Pauli Fierz Hamiltonian. We apply this recursive…
The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and sampling in the eigenbasis of electronic structure Hamiltonians…
To simulate plasma phenomena, large-scale computational resources have been employed in developing high-precision and high-resolution plasma simulations. One of the main obstacles in plasma simulations is the requirement of computational…
We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…
All-to-all interactions arise naturally in many areas of theoretical physics and across diverse experimental quantum platforms, motivating a systematic study of their information-processing power. Assuming each pair of qubits interacts with…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
In the study of open quantum systems, one typically obtains the decoherence dynamics by solving a master equation. The master equation is derived using knowledge of some basic properties of the system, the environment and their interaction:…
The Fokker-Planck equation models rare events across sciences, but its high-dimensional nature challenges classical computers. Quantum algorithms for such non-unitary dynamics often suffer from exponential {decay in} success probability. We…
Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic…
In this work, we developed an efficient quantum algorithm for the simulation of non-Markovian quantum dynamics, based on the Feynman path integral formulation. The algorithm scales polynomially with the number of native gates and the number…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
We present an efficient algorithm for simulating open quantum systems dynamics described by the Lindblad master equation on quantum computers, addressing key challenges in the field. In contrast to existing approaches, our method achieves…
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…
We propose a simple quantum algorithm for simulating highly oscillatory quantum dynamics, which does not require complicated quantum control logic for handling time-ordering operators. To our knowledge, this is the first quantum algorithm…
Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the fermionic problem in a bosonic system of qubits. By exploiting the block diagonality of a fermionic Hamiltonian, we show that the number of…
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 dynamics at molecule-metal interfaces govern diverse and technologically important phenomena, from heterogeneous catalysis to dye-sensitized solar energy conversion and charge transport across molecular junctions. Realistic…
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…