Related papers: Improving Quantum Algorithms for Quantum Chemistry
The goal of digital quantum simulation is to approximate the dynamics of a given target Hamiltonian via a sequence of quantum gates, a procedure known as Trotterization. The quality of this approximation can be controlled by the so called…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
These notes begin in Chapter 1 with a review of linear algebra and the postulates of quantum mechanics, leading to an explanation of single- and multi-qubit gates. Chapter 2 explores the challenge of constructing arbitrary quantum states…
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…
Quantum simulations of chemistry in first quantization offer important advantages over approaches in second quantization including faster convergence to the continuum limit and the opportunity for practical simulations outside the…
Quantum computers can in principle simulate quantum physics exponentially faster than their classical counterparts, but some technical hurdles remain. Here we consider methods to make proposed chemical simulation algorithms computationally…
In this work, we present a quantum algorithm for direct first-principles simulation of electron-nuclear dynamics on a first-quantized real-space grid. Our algorithm achieves best-in-class efficiency for block-encoding the…
The multisilce method is an important algorithm for electron diffraction and image simulations in transmission electron microscopy. We have proposed a quantum algorithm of the multislice method based on quantum circuit model previously. In…
We demonstrate a post-quench dynamics simulation of a Heisenberg model on present-day IBM quantum hardware that extends beyond the coherence time of the device. This is achieved using a hybrid quantum-classical algorithm that propagates a…
When estimating the eigenvalues of a given observable, even fault-tolerant quantum computers will be subject to errors, namely algorithmic errors. These stem from approximations in the algorithms implementing the unitary passed to phase…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
This work presents a digital quantum simulation of a three-level atomic system interacting with a single-mode electromagnetic field based on the Jaynes-Cummings model, implemented on IBM Quantum superconducting processors. A qutrit is…
Large-scale classical simulation of quantum computers is crucial for benchmarking quantum algorithms, establishing boundaries of quantum advantage and exploring heuristic quantum algorithms. We present a full-state vector simulation…
The advection-diffusion equation is simulated on a superconducting quantum computer via several quantum algorithms. Three formulations are considered: (1) Trotterization, (2) variational quantum time evolution (VarQTE), and (3) adaptive…
We present a scalable quantum simulation framework for real-time dynamics of the multi-flavor Gross-Neveu model in 1+1 dimensions. Using superconducting quantum processors at utility scale, we develop a hardware-efficient Trotterization…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
Nonlinear boolean equation systems play an important role in a wide range of applications. Grover's algorithm is one of the best-known quantum search algorithms in solving the nonlinear boolean equation system on quantum computers. In this…
Quantum computing promises the ability to compute properties of quantum systems exponentially faster than classical computers. Quantum advantage is achieved when a practical problem is solved more efficiently on a quantum computer than on a…
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…