Related papers: Computational Chemistry on Quantum Computers: Grou…
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…
We demonstrate the use of the Variational Quantum Eigensolver (VQE) to simulate solid state crystalline materials. We adapt the Unitary Coupled Cluster ansatz to periodic boundary conditions in real space and momentum space representations…
The use of quantum computers to calculate the ground state (lowest) energies of a spin lattice of electrons described by the Fermi-Hubbard model of great importance in condensed matter physics has been studied. The ability of quantum bits…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
We propose a modification of the Variational Quantum Eigensolver algorithm for electronic structure optimization using quantum computers, named non-unitary Variational Quantum Eigensolver (nu-VQE), in which a non-unitary operator is…
Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly-bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly-bound…
One of the main applications of future quantum computers will be the simulation of quantum models. While the evolution of a quantum state under a Hamiltonian is straightforward (if sometimes expensive), using quantum computers to determine…
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…
Digital quantum computers provide a computational framework for solving the Schr\"{o}dinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed…
In this work we present an experimental demonstration of the Contextual Subspace Variational Quantum Eigensolver on superconducting quantum hardware. In particular, we compute the potential energy curve for molecular nitrogen, where a…
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a…
This thesis investigates sampling-based quantum algorithms for electronic ground state energy estimation, focusing on Quantum-Selected Configuration Interaction (QSCI) and Sample-Based Quantum Diagonalization (SQD) as near-term alternatives…
Variational algorithms are promising candidates to be implemented on near-term quantum computers. The variational quantum eigensolver (VQE) is a prominent example, where a parametrized trial state of the quantum mechanical wave function is…
Various methods have been developed for the quantum computation of the ground and excited states of physical and chemical systems, but many of them require either large numbers of ancilla qubits or high-dimensional optimization. The quantum…
Variational quantum eigensolvers (VQEs) are among the most promising quantum algorithms for solving electronic structure problems in quantum chemistry, particularly during the Noisy Intermediate-Scale Quantum (NISQ) era. In this study, we…
Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is…
The fragment molecular orbital (FMO) scheme is one of the popular fragmentation-based methods and has the potential advantage of making the circuit flat in quantum chemical calculations on quantum computers. In this study, we used a…
Material discovery is a phenomenon practiced since the evolution of the world. The Discovery of materials had led to significant development in varied fields such as Science, Engineering and Technology etc., It had been a slow and…
Quantum annealers are an alternative approach to quantum computing which make use of the adiabatic theorem to efficiently find the ground state of a physically realizable Hamiltonian. Such devices are currently commercially available and…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…