Related papers: Quantum computing methods for electronic states of…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
The time evolution operator plays a crucial role in the precise computation of chemical experiments on quantum computers and holds immense promise for advancing the fields of physical and computer sciences, with applications spanning…
The ability of near-term quantum computers to represent classically-intractable quantum states has brought much interest in using such devices for estimating the ground and excited state energies of fermionic Hamiltonians. The usefulness of…
Variational quantum eigensolver (VQE) is an efficient computational method promising chemical accuracy in electronic structure calculations on a universal-gate quantum computer. However, such a simple task as computing the electronic energy…
Variational quantum eigensolvers (VQEs) combine classical optimization with efficient cost function evaluations on quantum computers. We propose a new approach to VQEs using the principles of measurement-based quantum computation. This…
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…
A method is presented in which the ground-state subspace is projected out of a Hamiltonian representation. As a result of this projection, an effective Hamiltonian is constructed where its ground-state coincides with an excited-state of the…
The variational quantum eigensolver (VQE) and its variants, which is a method for finding eigenstates and eigenenergies of a given Hamiltonian, are appealing applications of near-term quantum computers. Although the eigenenergies are…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
Quantum phase estimation combined with Hamiltonian simulation is the most promising algorithmic framework to computing ground state energies on quantum computers. Its main computational overhead derives from the Hamiltonian simulation…
Determining the state of a system and measuring properties of its evolution are two of the most important tasks a physicist faces. For the first purpose one can use tomography, a method that after subjecting the system to a number of…
Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. For quantum systems, where the dimension of the problem space grows exponentially, finding the eigenvalues of certain…
Quantum computing presents a promising path toward precise quantum chemical simulations, particularly for systems that challenge classical methods. This work investigates the performance of the Variational Quantum Eigensolver (VQE) in…
Accurately determining ground-state properties of quantum many-body systems remains one of the major challenges of quantum simulation. In this work, we present a protocol for estimating the ground-state energy using only global time…
Quantum Hamiltonian identification is important for characterizing the dynamics of quantum systems, calibrating quantum devices and achieving precise quantum control. In this paper, an effective two-step optimization (TSO) quantum…
Quantum optimization algorithms offer a promising route to finding the ground states of target Hamiltonians on near-term quantum devices. None the less, it remains necessary to limit the evolution time and circuit depth as much as possible,…
Feynmans ideas to employ quantum systems for simulating other quantum systems gave rise to quantum simulation. While current quantum computers are still prone to decoherence and rely on error correction, the development of hybrid algorithms…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
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…
In this work, we investigate the capability of known quantum-computing algorithms for fault-tolerant quantum computing to simulate the laser-driven electron dynamics in small molecules such as lithium hydride. These computations are…