Related papers: Improving the accuracy of quantum computational ch…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and…
The current generation of noisy intermediate scale quantum computers introduces new opportunities to study quantum many-body systems. In this paper, we show that quantum circuits can provide a dramatically more efficient representation than…
Perturbation theory (PT) might be one of the most powerful and fruitful tools for both physicists and chemists, which evoked an explosion of applications with the blooming of atomic and subatomic physics. Even though PT is well-used today,…
Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may serve as a platform for the analog-quantum simulation of chemical dynamics that is beyond…
Engineering quantum bath networks through non-Hermitian subsystem Hamiltonians has recently emerged as a promising strategy for qubit cooling, state stabilization, and fault-tolerant quantum computation. However, scaling these systems while…
A numerical scheme for solving the time-evolution of wave functions under the time dependent Kohn-Sham equation has been developed. Since the effective Hamiltonian depends on the wave functions, the wave functions and the effective…
Entanglement, a key resource of emerging quantum technologies, describes correlations between particles that defy classical physics. It has been studied extensively on various platforms, but has remained elusive in electron microscopy.…
Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently…
Simulating quantum dynamics on classical computers is challenging for large systems due to the significant memory requirements. Simulation on quantum computers is a promising alternative, but fully optimizing quantum circuits to minimize…
Identifying Hamiltonian of a quantum system is of vital importance for quantum information processing. In this Letter, we realized and benchmarked a quantum Hamiltonian identification algorithm recently proposed [Phys. Rev. Lett.…
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,…
We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…
We devise a classical algorithm which efficiently computes the quantum expectation values arising in a class of continuous variable quantum circuits wherein the final quantum observable | after the Heisenberg evolution associated with the…
The quantum world distinguishes itself from the classical world by being governed by probability amplitudes rather than probabilities. On a single-particle level, quantum phases can be manipulated leading to observable interference patterns…
Hamiltonian truncation is a non-perturbative numerical method for calculating observables of a quantum field theory. The starting point for this method is to truncate the interacting Hamiltonian to a finite-dimensional space of states…
Quantum computing has made remarkable strides in recent years, as demonstrated by quantum supremacy experiments and the realization of high-fidelity, fault-tolerant gates. However, a major obstacle persists: practical real-world…
Accurately describing strongly correlated electronic systems remains a central challenge in quantum chemistry, as electron-electron interactions give rise to complex many-body wavefunctions that are difficult to capture with conventional…
The construction of quantum computer simulators requires advanced software which can capture the most significant characteristics of the quantum behavior and quantum states of qubits in such systems. Additionally, one needs to provide valid…
Obtaining the free energies of condensed phase chemical reactions remains computationally prohibitive for high-level quantum mechanical methods. We introduce a hierarchical machine learning framework that bridges this gap by distilling…