相关论文: Efficient Excited-State Calculations for Molecules…
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…
We propose a systematic procedure to optimize quantum state tomography protocols for continuous variable systems based on excitation counting preceded by a displacement operation. Compared with conventional tomography based on Husimi or…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
Variational quantum algorithms exploit the features of superposition and entanglement to optimize a cost function efficiently by manipulating the quantum states. They are suitable for noisy intermediate-scale quantum (NISQ) computers that…
We present a novel approach for efficient preparation of electronic ground states, leveraging the optimizer ExcitationSolve [J\"ager et al., Comm. Phys. (2025)] and established variational quantum eigensolver-based operator selection…
Quantum state reconstruction using Neural Quantum States has been proposed as a viable tool to reduce quantum shot complexity in practical applications, and its advantage over competing techniques has been shown in numerical experiments…
To calculate excited states in quantum many-body systems, multi-configuration mixing has often been employed. However, it has been still unclear how to choose important Slater determinants from a huge model space. We propose a novel…
The ground state of second-quantized quantum chemistry Hamiltonians is key to determining molecular properties. Neural quantum states (NQS) offer flexible and expressive wavefunction ansatze for this task but face two main challenges:…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We study a hardware-efficient variational quantum algorithm ansatz tailored for the trapped-ion quantum simulator, HEA-TI. We leverage programmable single-qubit rotations and global spin-spin interactions among all ions, reducing the…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
Adiabatic quantum computation (AQC), which is particularly useful for combinatorial optimization, becomes more powerful by using excited states, instead of ground states. However, the excited-state AQC is prone to errors due to dissipation.…
Calculating excited states in chemistry is crucial to provide insight into photoinduced molecular behavior beyond the ground state, enabling innovations in spectroscopy, material sciences, and drug design. While several approaches have been…
The field of neural quantum states has recently experienced a tremendous progress, making them a competitive tool of computational quantum many-body physics. However, their largest achievements to date mostly concern interacting spin…
For a large number of tasks, quantum computing demonstrates the potential for exponential acceleration over classical computing. In the NISQ era, variable-component subcircuits enable applications of quantum computing. To reduce the…
Quantum machine learning (QML) is emerging as an application of quantum computing with the potential to deliver quantum advantage, but its realisation for practical applications remains impeded by challenges. Amongst those, a key barrier is…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
Some of the computational limitations in solving the nuclear many-body problem could be overcome by utilizing quantum computers. The nuclear shell-model calculations providing deeper insights into the properties of atomic nuclei, is one…
We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in…
We develop and implement a novel pulse-based ansatz, which we call PANSATZ, for more efficient and accurate implementations of variational quantum algorithms (VQAs) on today's noisy intermediate-scale quantum (NISQ) computers. Our approach…