Related papers: Hardware Efficient Quantum Algorithms for Vibratio…
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
Natural frequencies and normal modes are basic properties of a structure which play important roles in analyses of its vibrational characteristics. As their computation reduces to solving eigenvalue problems, it is a natural arena for…
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational…
Accurate ground-state calculations on noisy quantum computers are fundamentally limited by restricted ansatz expressivity and unavoidable hardware errors. We introduce a hybrid-quantum classical framework that simultaneously addresses these…
Variational quantum algorithms (VQAs) are promising methods to demonstrate quantum advantage on near-term devices as the required resources are divided between a quantum simulator and a classical optimizer. As such, designing a VQA which is…
We develop a hybrid oscillator-qubit processor framework for quantum simulation of strongly correlated fermions and bosons that avoids the boson-to-qubit mapping overhead encountered in qubit hardware. This framework gives exact…
We propose a computational protocol for quantum simulations of Fermionic Hamiltonians on a quantum computer, enabling calculations which were previously not feasible with conventional encoding and ansatses of variational quantum…
Combinatorial optimization is a promising application for near-term quantum computers, however, identifying performant algorithms suited to noisy quantum hardware remains as an important goal to potentially realizing quantum computational…
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the…
In this work, we present a quantum algorithm for ground-state energy calculations of periodic solids on error-corrected quantum computers. The algorithm is based on the sparse qubitization approach in second quantization and developed for…
We present a quantum information-inspired ansatz for the variational quantum eigensolver (VQE) and demonstrate its efficacy in calculating ground-state energies of atomic systems. Instead of adopting a heuristic approach, we start with an…
We propose a qubit efficient scheme to study ground state properties of quantum many-body systems on near-term noisy intermediate scale quantum computers. One can obtain a tensor network representation of the ground state using a number of…
Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation…
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and…
Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers,…
The realization of quantum advantage with noisy-intermediate-scale quantum (NISQ) machines has become one of the major challenges in computational sciences. Maintaining coherence of a physical system with more than ten qubits is a critical…
We explore how to build quantum circuits that compute the lowest energy state corresponding to a given Hamiltonian within a Symmetry subspace by explicitly encoding it into the circuit. We create an explicit unitary and a variationally…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce a quantum algorithm for…