Related papers: Fault-tolerant quantum algorithm for symmetry-adap…
We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid method combing NISQ-era quantum and classical computers. From…
The computation of interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, use of the standard supermolecular method…
Over the past three decades significant reductions have been made to the cost of estimating ground-state energies of molecular Hamiltonians with quantum computers. However, comparatively little attention has been paid to estimating the…
This thesis deals with the problematics of the scalability of fault-tolerant quantum computing. This question is studied under the angle of estimating the resources needed to set up such computers. What we call a resource is, in principle,…
We introduce an adaptable and modular hybrid architecture designed for fault-tolerant quantum computing. It combines quantum emitters and linear-optical entangling gates to leverage the strength of both matter-based and photonic-based…
We present a formulation of the multiconfigurational (MC) wave function symmetry-adapted perturbation theory (SAPT). The method is applicable to noncovalent interactions between monomers which require a multiconfigurational description, in…
Fault-tolerant quantum computation enables reliable quantum computation but incurs a significant overhead from both time and resource perspectives. To reduce computation time, Austin G. Fowler proposed time-optimal quantum computation by…
We develop and analyze a fault-tolerant quantum algorithm for computing $n$-th order response properties necessary for analysis of non-linear spectroscopies of molecular and condensed phase systems. We use a semi-classical description in…
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,…
We investigate the feasibility of early fault-tolerant quantum algorithms focusing on ground-state energy estimation problems. In particular, we examine the computation of the cumulative distribution function (CDF) of the spectral measure…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
Perturbation theory is an important technique for reducing computational cost and providing physical insights in simulating quantum systems with classical computers. Here, we provide a quantum algorithm to obtain perturbative energies on…
Density matrix perturbation theory based on recursive Fermi-operator expansions provides a computationally efficient framework for time-independent response calculations in quantum chemistry and materials science. From a perturbation in the…
A scheme for linear optical implementation of fault-tolerant quantum computation is proposed, which is based on an error-detecting code. Each computational step is mediated by transfer of quantum information into an ancilla system embedding…
Under suitable assumptions, the algorithms in [Lin, Tong, Quantum 2020] can estimate the ground state energy and prepare the ground state of a quantum Hamiltonian with near-optimal query complexities. However, this is based on a block…
Fault-tolerant schemes can use error correction to make a quantum computation arbitrarily ac- curate, provided that errors per physical component are smaller than a certain threshold and in- dependent of the computer size. However in…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
A milestone in the field of quantum computing will be solving problems in quantum chemistry and materials faster than state-of-the-art classical methods. The current understanding is that achieving quantum advantage in this area will…
Understanding the physics of strongly correlated materials is one of the grand challenge problems for physics today. A large class of scientifically interesting materials, from high-$T_c$ superconductors to spin liquids, involve medium to…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…