Related papers: Efficient Excited-State Calculations for Molecules…
Excited-state properties of highly correlated systems are key to understanding photosynthesis, luminescence, and the development of novel optical materials, but accurately capturing their interactions is computationally costly. We present…
The rapid progress of noisy intermediate-scale quantum (NISQ) computing underscores the need to test and evaluate new devices and applications. Quantum chemistry is a key application area for these devices, and therefore serves as an…
Reflecting the increasing interest in quantum computing, the variational quantum eigensolver (VQE) has attracted much attentions as a possible application of near-term quantum computers. Although the VQE has often been applied to quantum…
In recent years, the Variational Quantum Eigensolver (VQE) has emerged as one of the most popular algorithms for solving the electronic structure problem on near-term quantum computers. The utility of VQE is often hindered by the…
Quantum Computing allows, in principle, the encoding of the exponentially scaling many-electron wave function onto a linearly scaling qubit register, offering a promising solution to overcome the limitations of traditional quantum chemistry…
The still-maturing noisy intermediate-scale quantum (NISQ) technology faces strict limitations on the algorithms that can be implemented efficiently. In quantum chemistry, the variational quantum eigensolver (VQE) algorithm has become…
In this work, we propose and analyze optimization strategies for the VQE algorithm that combine various methods, including molecular point group symmetries (symmetry adaptation), compact excitation circuits (qubit-excitation-based),…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
Excited-state methods within the nuclear--electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation. In the NEO approach, specified nuclei, typically protons,…
Quantum computers promise to perform certain computations exponentially faster than any classical device. Precise control over their physical implementation and proper shielding from unwanted interactions with the environment become more…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
The initialization of quantum states or Quantum State Preparation (QSP) is a basic subroutine in quantum algorithms. In the worst case, general QSP algorithms are expensive due to the application of multi-controlled gates required to build…
Many-body techniques based on the double unitary coupled cluster ansatz (DUCC) can be used to downfold electronic Hamiltonians into low-dimensional active spaces. It can be shown that the resulting dimensionality reduced Hamiltonians are…
Recent advances in quantum information and quantum science have inspired the development of various compact dynamic structured ans\"{a}tze that are expected to be realizable in the Noisy Intermediate-Scale Quantum (NISQ) devices. However,…
Estimation of physical observables for unknown quantum states is an important problem that underlies a wide range of fields, including quantum information processing, quantum physics, and quantum chemistry. In the context of quantum…
Neural-network quantum states (NQS) employ artificial neural networks to encode many-body wave functions in second quantization through variational Monte Carlo (VMC). They have recently been applied to accurately describe electronic wave…
This work explores the application of the concurrent variational quantum eigensolver (cVQE) for computing excited states of the Schwinger model. By designing suitable ansatz circuits utilizing universal SO(4) or SO(8) qubit gates, we…
We introduce a novel hybrid quantum-classical algorithm for the near-term computation of expectation values in quantum systems at finite temperatures. This is based on two stages: on the first one, a mixed state approximating a fiducial…
Variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for noisy intermediate-scale quantum (NISQ) computers. It is promising for quantum chemical calculations (QCC) because it can calculate the ground-state…
There is currently a tremendous interest in developing practical applications of NISQ processors without the overhead required by full error correction. Quantum information processing is especially challenging within the gate model, as…