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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…
We apply the method of flow equations to describe quantum systems subject to a time-periodic drive with a time-dependent envelope. The driven Hamiltonian is expressed in terms of its constituent Fourier harmonics with amplitudes that may…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
An approximate diagonalization method is proposed that combines exact diagonalization and perturbation expansion to calculate low energy eigenvalues and eigenfunctions of a Hamiltonian. The method involves deriving an effective Hamiltonian…
We develop a multi-reference perturbation theory for electronic structure calculations based on symmetries of the Hamiltonian. The reference Hamiltonian in the symmetry-based perturbation theory (SBPT) is chosen such that it possesses more…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…
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…
Euclidean time projection is a powerful tool that uses exponential decay to extract the low-energy information of quantum systems. The adiabatic projection method, which is based on Euclidean time projection, is a procedure for studying…
Achieving an accurate description of fermionic systems typically requires considerably many more orbitals than fermions. Previous resource analyses of quantum chemistry simulation often failed to exploit this low fermionic number…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
In this paper, we develop a framework to construct energy-preserving methods for multi-components Hamiltonian systems, combining the exponential integrator and the partitioned averaged vector field method. This leads to numerical schemes…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of electronic structure theory and requires…
Simulation of quantum chemistry is expected to be a principal application of quantum computing. In quantum simulation, a complicated Hamiltonian describing the dynamics of a quantum system is decomposed into its constituent terms, where the…
Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
We introduce a parallel, GPU-accelerated implementation of the iterative qubit coupled cluster (iQCC) method that overcomes the exponential growth of the transformed Hamiltonian -- the principal bottleneck for classical emulation of quantum…
Hamiltonian quantum simulation of bosons on digital quantum computers requires truncating the Hilbert space to finite dimensions. The method of truncation and the choice of basis states can significantly impact the complexity of the quantum…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…