Related papers: Hamiltonian simulation-based quantum-selected conf…
Accurate quantum chemical calculations are critical for understanding molecular properties, yet their computational cost remains a major challenge. Full Configuration Interaction (FCI) provides exact solutions but is prohibitively expensive…
Quantum Selected Configuration Interaction (QSCI) and an extended protocol known as Sample-based Quantum Diagonalization (SQD) have emerged as promising algorithms to solve the electronic Schr\"odinger equation with noisy quantum computers.…
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an…
We present a new method for the optimization of large configuration interaction (CI) expansions in the quantum Monte Carlo (QMC) framework. The central idea here is to replace the non-orthogonal variational optimization of CI coefficients…
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…
Simulation of quantum chemistry is expected to be a principal application of quantum computing. In quantum simulation, a complicated Hamiltonian describing the dynamics of a quantum system is decomposed into its constituent terms, where the…
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…
The quantum circuit model is the de-facto way of designing quantum algorithms. Yet any level of abstraction away from the underlying hardware incurs overhead. In the era of near-term, noisy, intermediate-scale quantum (NISQ) hardware with…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
Light-matter coupled Hamiltonians are central to cavity materials engineering and polaritonic chemistry, but are challenging to simulate with classical hardware due to the scaling of the Hilbert space with the number of quantum photon modes…
We present a new high-performance configuration interaction code optimally designed for the calculation of the lowest energy eigenstates of a few electrons in semiconductor quantum dots (also called artificial atoms) in the strong…
The required precision to perform quantum simulations beyond the capabilities of classical computers imposes major experimental and theoretical challenges. The key to solving these issues are precise means of characterizing analog quantum…
Hamiltonian simulation is known to be one of the fundamental building blocks of a variety of quantum algorithms such as its most immediate application, that of simulating many-body systems to extract their physical properties. In this work,…
Current quantum devices execute specific tasks that are hard for classical computers and have the potential to solve problems such as quantum simulation of material science and chemistry, even without error correction. For practical…
We introduce a protocol for the fast simulation of $n$-dimensional quantum systems on $n$-qubit quantum computers with tunable couplings. A mapping is given between the control parameters of the quantum computer and the matrix elements of…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
The Hamiltonian operator plays a central role in quantum theory being a generator of unitary quantum dynamics. Its expectation value describes the energy of a quantum system. Typically being a non-unitary operator, the action of the…
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…