Related papers: Supramolecular approach-based intermolecular inter…
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry and condensed matter physics. Here, we propose a…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
The realization of quantum advantage with noisy-intermediate-scale quantum (NISQ) machines has become one of the major challenges in computational sciences. Maintaining coherence of a physical system with more than ten qubits is a critical…
It has been demonstrated that the critical point of the phase transition in scalar quantum field theory with a quartic interaction in one space dimension can be approximated via a Gaussian Effective Potential (GEP). We discuss how this…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
Quantum computers are capable of calculating the energy gap of two electronic states by using the quantum phase difference estimation (QPDE) algorithm. The Bayesian inference based implementations for the QPDE have been reported so far, but…
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet…
We find the ground-state energy of the Ising model using the Cascaded Variational Quantum Eigensolver (CVQE) algorithm with the Guided-Sampling Ansatz (GSA) using up to 63 qubits on a quantum computer. We study a heavy-hex lattice to match…
Automated active space selection is arguably one of the most challenging and essential aspects of multiconfigurational methods. In this work we propose an effective quantum information-assisted complete active space optimization (QICAS)…
Estimating a quantum phase is a necessary task in a wide range of fields of quantum science. To accomplish this task, two well-known methods have been developed in distinct contexts, namely, Ramsey interferometry (RI) in atomic and…
Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state like…
Quantum phase estimation (QPE) is an underlying technology for extracting the excitation spectra of many-electron systems, yet its practical use on current hardware is hindered by low grid resolution and environmental noises. Here we…
We adapt the robust phase estimation algorithm to the evaluation of energy differences between two eigenstates using a quantum computer. This approach does not require controlled unitaries between auxiliary and system registers or even a…
A projective measurement of energy (PME) on a quantum system is a quantum measurement, determined by the Hamiltonian of the system. PME protocols exist when the Hamiltonian is given in advance. Unknown Hamiltonians can be identified by…
Quantum chemical calculations (QCC) are computational techniques to analyze the characteristics of molecules. The variational quantum eigensolver (VQE) designed for noisy intermediate-scale quantum (NISQ) computers can be used to calculate…
We propose an approach to measure the quantum phase of an electron in a non-Abelian system using the algorithm of Quantum Phase Estimation (QPE). The discrete-path systems were previously studied in the context of square or rectangular…
Modeling chemical reactions and complicated molecular systems has been proposed as the `killer application' of a future quantum computer. Accurate calculations of derivatives of molecular eigenenergies are essential towards this end,…
In the lead up to fault tolerance, the utility of quantum computing will be determined by how adequately the effects of noise can be circumvented in quantum algorithms. Hybrid quantum-classical algorithms such as the variational quantum…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…