Related papers: Estimating Trotter Approximation Errors to Optimiz…
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…
In recent years, there has been a push to go beyond Born-Oppenheimer theory and build electronic states from a phase space perspective, i.e. parameterize electronic states by both nuclear position(R) and nuclear momentum(P). Previous…
We study the efficiency of algorithms simulating a system evolving with Hamiltonian $H=\sum_{j=1}^m H_j$. We consider high order splitting methods that play a key role in quantum Hamiltonian simulation. We obtain upper bounds on the number…
We study the performance of our previously proposed Projective Quantum Eigensolver (PQE) on IBM's quantum hardware in conjunction with error mitigation techniques. For a single qubit model of H$_2$, we find that we are able to obtain…
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT)…
In previous work, we proposed a method for leveraging efficient classical simulation algorithms to aid in the analysis of large-scale fault tolerant circuits implemented on hypothetical quantum information processors. Here, we extend those…
In electronic structure calculations, the transcorrelated method consists in transforming the Hamiltonian so as to remove the Coulomb cusp in its eigenfunctions. As a result, the wavefunction can be described more accurately without…
Simulation of the Hubbard model is a leading candidate for the first useful applications of a fault-tolerant quantum computer. A recent study of quantum algorithms for early simulations of the Hubbard model [Kivlichan \textit{et al.}…
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…
Quantum simulation of many-body systems, particularly using ultracold atoms and trapped ions, presents a unique form of quantum control -- it is a direct implementation of a multi-qubit gate generated by the Hamiltonian. As a consequence,…
Expectation value estimation is ubiquitous in quantum algorithms. The expectation value of a Hamiltonian, which is essential in various practical applications, is often estimated by measuring a large number of Pauli strings on quantum…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
Quantum state estimation aims at determining the quantum state from observed data. Estimating the full state can require considerable efforts, but one is often only interested in a few properties of the state, such as the fidelity with a…
Solving the generalized eigenvalue problem is a useful method for finding energy eigenstates of large quantum systems. It uses projection onto a set of basis states which are typically not orthogonal. One needs to invert a matrix whose…
In this study, we investigate Trotter evolution in the Gross-Neveu and hyperbolic Ising models in two spacetime dimensions, using quantum computers. We identify different sources of errors prevalent in various quantum processing units and…
By use of the recently derived $universal$ discrete imaginary-time propagator of the harmonic oscillator, both thermodynamic and Hamiltonian energies can be given analytically, and evaluated numerically at each imaginary time step, for…
We introduce novel algorithms for the quantum simulation of molecular systems which are asymptotically more efficient than those based on the Trotter-Suzuki decomposition. We present the first application of a recently developed technique…
Quantum simulation promises to address many challenges in fields ranging from quantum chemistry to material science, and high-energy physics, and could be implemented in noisy intermediate-scale quantum devices. A challenge in building good…
The phase estimation algorithm is a powerful quantum algorithm with applications in cryptography, number theory, and simulation of quantum systems. We use this algorithm to simulate the time evolution of a system of two spin-1/2 particles…
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…