Related papers: H\"uckel Molecular Orbital Theory on a Quantum Com…
Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To-date, experimental demonstrations of algorithms such as…
We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in previous work [Babbush et al., New…
A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
We develop a workflow to use current quantum computing hardware for solving quantum many-body problems, using the example of the fermionic Hubbard model. Concretely, we study a four-site Hubbard ring that exhibits a transition from a…
Application of current and near-term quantum hardware to the electronic structure problem is highly limited by qubit counts, coherence times, and gate fidelities. To address these restrictions within the variational quantum eigensolver…
We propose a (theoretical ;-) model for quantum computation where the result can be read out from the time average of the Hamiltonian dynamics of a 2-dimensional crystal on a cylinder. The Hamiltonian is a spatially local interaction among…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
To simulate the real- and imaginary-time evolution of a many-electron system on a quantum computer based on the first-quantized formalism, we need to encode molecular orbitals (MOs) into qubit states for typical initial-state preparation.…
This article proposes a formalism which unifies Hamiltonian simulation techniques from different fields. This formalism leads to a competitive method to construct the Hamiltonian simulation with a comprehensible, simple-to-implement circuit…
A proposal for a magnetic quantum processor that consists of individual molecular spins coupled to superconducting coplanar resonators and transmission lines is carefully examined. We derive a simple magnetic quantum electrodynamics…
We develop a hybrid oscillator-qubit processor framework for quantum simulation of strongly correlated fermions and bosons that avoids the boson-to-qubit mapping overhead encountered in qubit hardware. This framework gives exact…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
The Variational Quantum Eigensolver approach to the electronic structure problem on a quantum computer involves measurement of the Hamiltonian expectation value. Formally, quantum mechanics allows one to measure all mutually commuting or…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…
We propose an iterative algorithm to simulate the dynamics generated by any $n$-qubit Hamiltonian. The simulation entails decomposing the unitary time evolution operator $U$ (unitary) into a product of different time-step unitaries. The…
Simulating molecular systems on quantum computers requires efficient mappings from Fermionic operators to qubit operators. Traditional mappings such as Jordan-Wigner or Bravyi-Kitaev often produce high-weight Pauli terms, increasing circuit…