Related papers: Computational Chemistry on Quantum Computers
Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of…
While LDPC codes have been demonstrated with desirable error correcting properties, this has come at a cost of diverging from the geometrical constraints of many hardware platforms. Viewing codes as the groundspace of a Hamiltonian, we…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
Quantum simulations of lattice gauge theories offer the potential to directly study the non-perturbative dynamics of quantum chromodynamics, but naive analyses suggest that they require large computational resources. Large $N_c$ expansions…
Quantum computation can be achieved by preparing an appropriate initial product state of qudits and then letting it evolve under a fixed Hamiltonian. The readout is made by measurement on individual qudits at some later time. This approach…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
Simulating quantum dynamics on classical computers is challenging for large systems due to the significant memory requirements. Simulation on quantum computers is a promising alternative, but fully optimizing quantum circuits to minimize…
Relativistic spin effects drive subtle molecular phenomena ranging from intersystem crossing in photodynamic therapy to spin-mediated catalysis and high-resolution spectroscopy. These effects are described by the Pauli-Breit Hamiltonian,…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…
In this report, we explore the use of a quantum optimization algorithm for obtaining low energy conformations of protein models. We discuss mappings between protein models and optimization variables, which are in turn mapped to a system of…
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…
Quantum Hamiltonian identification is important for characterizing the dynamics of quantum systems, calibrating quantum devices and achieving precise quantum control. In this paper, an effective two-step optimization (TSO) quantum…
Simulating the time evolution of a physical system at quantum mechanical levels of detail -- known as Hamiltonian Simulation (HS) -- is an important and interesting problem across physics and chemistry. For this task, algorithms that run on…
Expectation value estimation is ubiquitous in quantum algorithms. The expectation value of a Hamiltonian, which is essential in various practical applications, is often estimated by measuring a large number of Pauli strings on quantum…
A potential approach for demonstrating quantum advantage is using quantum computers to simulate fermionic systems. Quantum algorithms for fermionic system simulation usually involve the Hamiltonian evolution and measurements. However, in…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
Collective spins of large atomic samples trapped inside optical resonators can carry quantum information that can be processed in a way similar to quantum computation with continuous variables. It is shown here that by combining the…
We propose a method for constructing $\texttt{PREPARE}$ circuits for quantum phase estimation of a molecular Hamiltonian in quantum chemistry by using variational optimization of quantum circuits solely on classical computers. The…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…