Simulating chemistry using quantum computers
TL;DR: In this paper, a review of quantum computation for chemical problems is presented, focusing on the use of quantum information processors for the simulation of chemical dynamics, protein folding, and other tasks.
read more
Abstract: The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantum computation, now a well-established field, have been applied to chemical problems. We describe algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks. Although theory is still ahead of experiment, we outline recent advances that have led to the first chemical calculations on small quantum information processors.
read more
Chat with Paper
AI Agents for this Paper
Find similar papers on Google Scholar, PubMed and Arxiv
Write a critical review of this paper
Analyze citations of this paper to find unaddressed research gaps
Citations
Toward the first quantum simulation with quantum speedup.
TL;DR: It is argued that simulating the time evolution of spin systems is a classically hard problem of practical interest that is among the easiest to address with early quantum devices, and develops optimized implementations and performs detailed resource analyses for several leading quantum algorithms for this problem.
636
Ordering of Trotterization: Impact on Errors in Quantum Simulation of Electronic Structure
TL;DR: It is found that the Trotter error for most systems involving heavy atoms, using a reference magnitude ordering, is less than 1 kcal/mol, and three ordering strategies are proposed, including an iterative method for generating the new error operator terms added upon insertion of a term into an ordered Hamiltonian.
3
A case study in programming a quantum annealer for hard operational planning problems
Eleanor Rieffel,Davide Venturelli,Bryan O'Gorman,Minh Binh Do,Elicia M. Prystay,Vadim Smelyanskiy +5 more
TL;DR: In this article, the authors present a case study in programming an early quantum annealer to attack optimization problems related to operational planning, and explore two different general mappings of planning problems to quadratic unconstrained binary optimization (QUBO) problems, and apply them to two parametrized families of hard problems from a practical domain.
2
Simulation of Electronic Structure Hamiltonians Using Quantum Computers
TL;DR: In this paper, a set of pre-computed molecular integrals can be used to explicitly create a quantum circuit, i.e., a sequence of elementary quantum operations, that, when run on a quantum computer, can obtain the energy of a molecular system with fixed nuclear geometry using the quantum phase estimation algorithm.
1
Experimental simulation of quantum tunneling in small systems
TL;DR: In this article, the first experimental simulation of quantum tunneling through potential barriers, a widespread phenomenon of a unique quantum nature, via NMR techniques, was reported, which requires very few spin-1/2 nuclei without the need of ancillary qubits.