相关论文: Auger Spectroscopy via Generative Quantum Eigensol…
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE…
The emission of an Auger electron is the predominant relaxation mechanism of core-vacant states in molecules composed of light nuclei. In this non-radiative decay process, one valence electron fills the core vacancy while a second valence…
The development of quantum algorithms to solve quantum chemistry problems has offered a promising new paradigm of performing computer simulations at the scale of atoms and molecules. Although majority of the research so far has focused on…
Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules…
Hybrid quantum-classical adaptive Variational Quantum Eigensolvers (VQE) hold the potential to outperform classical computing for simulating many-body quantum systems. However, practical implementations on current quantum processing units…
Electronic excited states of molecules are central to many physical and chemical processes, and yet they are typically more difficult to compute than ground states. In this paper we leverage the advantages of quantum computers to develop an…
The problem of finding the ground state energy of a Hamiltonian using a quantum computer is currently solved using either the quantum phase estimation (QPE) or variational quantum eigensolver (VQE) algorithms. For precision $\epsilon$, QPE…
Problems in quantum chemical simulations, especially achieving accurate excited-state potential energy surfaces, are among the primary applications to achieve quantum utility. On near-term quantum hardware, variants of the variational…
Ground-state estimation lies at the heart of a broad range of quantum simulations. Most near-term approaches are cast as variational energy minimization and thus inherit the challenges of problem-specific energy landscapes. We develop the…
The concept of nonlinear quantum-beat pump-probe Auger spectroscopy is introduced by discussing a relatively simple four-level model system. We consider a coherent wave packet involving two low-lying states that was prepared by an…
Atomistic electronic structure calculations are performed to study the coherent inter-dot couplings of the electronic states in a single InGaAs quantum dot molecule. The experimentally observed excitonic spectrum [12] is quantitatively…
Mapping out phase diagrams of quantum systems using classical simulations can be challenging or intractable due to the computational resources required to simulate even small quantum systems far away from the thermodynamic limit. We…
Classical simulation of molecular systems is limited by exponential scaling, a hurdle quantum algorithms like Variational Quantum Eigensolvers (VQEs) aim to overcome. Although ADAPT-VQE enhances VQEs by dynamically building ans\"atze, it…
Quantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches. A critical component of any quantum algorithm…
Determination of molecular energetics and properties is one of the core challenges in the near-term quantum computing. To this end, hybrid quantum-classical algorithms are preferred for Noisy Intermediate Scale Quantum (NISQ) architectures.…
The adaptive derivative-assembled pseudo-trotter variational quantum eigensolver (ADAPT-VQE) is a promising hybrid quantum-classical algorithm for molecular ground state energy calculation, yet its practical scalability is hampered by…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
We compare the performance of different methodologies for finding the ground state of the molecule BeH2. We implement adaptive, tetris-adaptive variational quantum eigensolver (VQE), and entanglement forging to reduce computational resource…
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…
Electron-molecule collisions play a central role in both natural processes and modern technological applications, particularly in plasma processing. Conventional computational strategies such as the R-matrix method have been widely adopted…