Related papers: Computational Chemistry on Quantum Computers
The performance of computational methods for many-body physics and chemistry is strongly dependent on the choice of basis used to cast the problem; hence, the search for better bases and similarity transformations is important for progress…
Current and near-term quantum hardware is constrained by limited qubit counts, circuit depth, and the high cost of repeated measurements. We address these challenges for solid state Hamiltonians by introducing a logarithmic-qubit encoding…
We present a quantum algorithm to achieve higher-order transformations of Hamiltonian dynamics. Namely, the algorithm takes as input a finite number of queries to a black-box seed Hamiltonian dynamics to simulate a desired Hamiltonian. Our…
The quantum approximate optimization algorithm (QAOA) is a promising quantum algorithm that can be used to approximately solve combinatorial optimization problems. The usual QAOA ansatz consists of an alternating application of the cost and…
Quantum Hamiltonian Computing is a recent approach that uses quantum systems, in particular a single molecule, to perform computational tasks. Within this approach, we present explicit methods to construct logic gates using two different…
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…
Experiments in coherent nuclear and electron magnetic resonance,and quantum computing in general correspond to control of quantum mechanical systems, guiding them from initial to final target states by unitary transformations. The control…
The exponential speedups promised by Hamiltonian simulation on a quantum computer depends crucially on structure in both the Hamiltonian $\hat{H}$, and the quantum circuit $\hat{U}$ that encodes its description. In the quest to better…
We develop three new methods to implement any Linear Combination of Unitaries (LCU), a powerful quantum algorithmic tool with diverse applications. While the standard LCU procedure requires several ancilla qubits and sophisticated…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…
Estimating expectation values on near-term quantum computers often requires a prohibitively large number of measurements. One widely-used strategy to mitigate this problem has been to partition an operator's Pauli terms into sets of…
With a focus on universal quantum computing for quantum simulation, and through the example of lattice gauge theories, we introduce rather general quantum algorithms that can efficiently simulate certain classes of interactions consisting…
In the future, ab initio quantum simulations of heavy ion collisions may become possible with large-scale fault-tolerant quantum computers. We propose a quantum algorithm for studying these collisions by looking at a class of observables…
Learning Hamiltonian of a quantum system is indispensable for prediction of the system dynamics and realization of high fidelity quantum gates. However, it is a significant challenge to efficiently characterize the Hamiltonian when its…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
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…
With the fast development of quantum technology, the sizes of both digital and analog quantum systems increase drastically. In order to have better control and understanding of the quantum hardware, an important task is to characterize the…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
The Hamiltonian of a quantum system is represented in terms of operators corresponding to the kinetic and potential energies of the system. The expectation value of a Hamiltonian and Hamiltonian simulation are two of the most fundamental…
We examine the problem of simulating lattice gauge theories on a universal quantum computer. The basic strategy of our approach is to transcribe lattice gauge theories in the Hamiltonian formulation into a Hamiltonian involving only Pauli…