Related papers: Optimizing qubit resources for quantum chemistry s…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Simulating quantum many-body systems is a highly demanding task since the required resources grow exponentially with the dimension of the system. In the case of fermionic systems, this is even harder since nonlocal interactions emerge due…
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…
The Fermi-Hubbard model, a fundamental framework for studying strongly correlated phenomena could significantly benefit from quantum simulations when exploring non-trivial settings. However, simulating this problem requires twice as many…
Quantum chemistry provides a target for quantum simulation of considerable scientific interest and industrial importance. The majority of algorithms to date have been based on a second-quantized representation of the electronic structure…
We discuss encodings of fermionic many-body systems by qubits in the presence of symmetries. Such encodings eliminate redundant degrees of freedom in a way that preserves a simple structure of the system Hamiltonian enabling quantum…
We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-local qubit Hamiltonians with a small set of physically…
We show in detail how the Jordan-Wigner transformation can be used to simulate any fermionic many-body Hamiltonian on a quantum computer. We develop an algorithm based on appropriate qubit gates that takes a general fermionic Hamiltonian,…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
To simulate a fermionic system on a quantum computer, it is necessary to encode the state of the fermions onto qubits. Fermion-to-qubit mappings such as the Jordan-Wigner and Bravyi-Kitaev transformations do this using $N$ qubits to…
Last years witnessed a remarkable interest in application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, even first proof-of-principle experimental realizations…
Near-term quantum simulators are mostly based on qubit-based architectures. However, their imperfect nature significantly limits their practical application. The situation is even worse for simulating fermionic systems, which underlie most…
Simulation of the time-dynamics of fermionic many-body systems has long been predicted to be one of the key applications of quantum computers. Such simulations -- for which classical methods are often inaccurate -- are critical to advancing…
Simulating fermionic systems on a quantum computer requires representing fermionic states using qubits. The complexity of many simulation algorithms depends on the complexity of implementing rotations generated by fermionic…
Simulating many-body fermionic systems in conventional qubit-based quantum computers poses significant challenges due to the overheads associated with the encoding of fermionic statistics in qubits, leading to the proposal of native…
Simulating strongly correlated fermionic systems is notoriously hard on classical computers. An alternative approach, as proposed by Feynman, is to use a quantum computer. Here, we discuss quantum simulation of strongly correlated fermionic…
Quantum computing is being extensively used in quantum chemistry, especially in simulating simple molecules and evaluating properties like the ground state energy, dipole moment, etc. The transformation of a molecular Hamiltonian from the…
Simulating chemical systems on quantum computers has been limited to a few electrons in a minimal basis. We demonstrate experimentally that the virtual quantum subspace expansion [Phys. Rev. X 10, 011004 (2020)] can achieve full basis…
Quantum simulation of fermionic systems is a promising application of quantum computers, but in order to program them, we need to map fermionic states and operators to qubit states and quantum gates. While quantum processors may be built as…
Quantum simulation provides a powerful route for exploring many-body phenomena beyond the capabilities of classical computation. Existing approaches typically proceed in the forward direction: a model Hamiltonian is specified, implemented…