Related papers: Low Depth Quantum Simulation of Electronic Structu…
Quantum simulation is a potentially powerful application of quantum computing, holding the promise to be able to emulate interesting quantum systems beyond the reach of classical computing methods. Despite such promising applications, and…
Variational algorithms have received significant attention in recent years due to their potential to solve practical problems using noisy intermediate-scale quantum (NISQ) devices. A fundamental step of these algorithms is the evaluation of…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
We present quantum algorithms for the simulation of quantum systems in one spatial dimension, which result in quantum speedups that range from superpolynomial to polynomial. We first describe a method to simulate the evolution of the…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
For the variational quantum eigensolver we propose to generate trial wavefunctions from a small amount of selected Pauli terms of the problem Hamiltonian. Two different approaches, one inspired by the quantum approximate optimization…
Quantum simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals. In comparison with more realistic basis sets, quantum simulations employing minimal basis sets require fewer qubits and…
Entanglement is a distinguishing feature of quantum many-body systems, and uncovering the entanglement structure for large particle numbers in quantum simulation experiments is a fundamental challenge in quantum information science. Here we…
Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers,…
Simulation of quantum chemistry is expected to be a principal application of quantum computing. In quantum simulation, a complicated Hamiltonian describing the dynamics of a quantum system is decomposed into its constituent terms, where the…
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and…
This work aims to address the bottleneck issues of hardware resource limitation and decoherence error in the Hamiltonian simulation of quantum fluids, which are caused by the standard quantum Fourier transform and the evolution of momentum…
Reducing the complexity of quantum algorithms to treat quantum chemistry problems is essential to demonstrate an eventual quantum advantage of Noisy-Intermediate Scale Quantum (NISQ) devices over their classical counterpart. Significant…
A major motivation for building a quantum computer is that it provides a tool to efficiently simulate strongly correlated quantum systems. In this work, we present a detailed roadmap on how to simulate a two-dimensional electron…
We consider different Linear Combination of Unitaries (LCU) decompositions for molecular electronic structure Hamiltonians. Using these LCU decompositions for Hamiltonian simulation on a quantum computer, the main figure of merit is the…
Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent…
Defects in materials are ubiquitous and one of their adverse effects in $\alpha$-Al$_2$O$_3$ is the initiation of corrosion. While this process starts near the surface, the defects involved and their electronic structure need to be…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…