Related papers: H\"uckel Molecular Orbital Theory on a Quantum Com…
We develop a framework for simulating measure-preserving, ergodic dynamical systems on a quantum computer. Our approach provides a new operator-theoretic representation of classical dynamics by combining ergodic theory with quantum…
We introduce a framework for simulating hybrid oscillator-qubit quantum processors on qubit-only systems through position encoding. By encoding continuous-variable position and momentum wave functions into qubit amplitudes, our method…
Quantum variational algorithms (QVAs) are increasingly potent tools for simulating quantum many-body systems on noisy intermediate-scale quantum (NISQ) devices. This work examines the application of the Variational Quantum Eigensolver (VQE)…
Calculating the ground state properties of a Hamiltonian can be mapped to the problem of finding the ground state of a smaller Hamiltonian through the use of embedding methods. These embedding techniques have the ability to drastically…
We describe methods for simulating general second-quantized Hamiltonians using the compact encoding, in which qubit states encode only the occupied modes in physical occupation number basis states. These methods apply to second-quantized…
The enormous experimental progress in atomic, molecular and optical (AMO) physics during the last decades allows us nowadays to isolate single, a few or even many-body ensembles of microscopic particles, and to manipulate their quantum…
We propose the simulation of quantum-optical systems in the ultrastrong-coupling regime using a variational quantum algorithm. More precisely, we introduce a short-depth variational form to prepare the groundstate of the multimode Dicke…
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…
Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the…
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
Quantum computers have an exponential speed-up advantage over classical computers. One of the most prominent utilities of quantum computers is their ability to study complex quantum systems in various fields using quantum computational…
Quantum simulation provides a powerful route for exploring many-body phenomena beyond the capabilities of classical computation. Existing approaches typically proceed in the forward direction: a model Hamiltonian is specified, implemented…
Recently, some of the authors introduced the use of the Householder transformation as a simple and intuitive method for the embedding of local molecular fragments (see Sekaran et. al., Phys. Rev. B 104, 035121 (2021), and Sekaran et. al.,…
The single excitation subspace (SES) method for universal quantum simulation is investigated for a number of diatomic molecular collision complexes. Assuming a system of $n$ tunably-coupled, and fully-connected superconducting qubits,…
The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and sampling in the eigenbasis of electronic structure Hamiltonians…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE)…
The increasing complexity of industrial scheduling and transport routing problems motivates the study of alternative optimization formulations and computational paradigms. In this work, we study how higher-order unconstrained binary…
We propose a quantum algorithm for inferring the molecular nuclear spin Hamiltonian from time-resolved measurements of spin-spin correlators, which can be obtained via nuclear magnetic resonance (NMR). We focus on learning the anisotropic…