Related papers: The advent of fully variational quantum eigensolve…
A versatile and efficient variational approach is developed to solve in- and out-of-equilibrium problems of generic quantum spin-impurity systems. Employing the discrete symmetry hidden in spin-impurity models, we present a new canonical…
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…
As a hybrid quantum-classical algorithm, the variational quantum eigensolver is widely applied in quantum chemistry simulations, especially in computing the electronic structure of complex molecular systems. However, on existing noisy…
We propose a modification of the Variational Quantum Eigensolver algorithm for electronic structure optimization using quantum computers, named non-unitary Variational Quantum Eigensolver (nu-VQE), in which a non-unitary operator is…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
An approximation method which combines the perturbation theory with the variational calculation is constructed for quantum mechanical problems. Using the anharmonic oscillator and the He atom as examples, we show that the present method…
Variational quantum eigensolver (VQE), which attracts attention as a promising application of noisy intermediate-scale quantum devices, finds a ground state of a given Hamiltonian by variationally optimizing the parameters of quantum…
A central roadblock in the realization of variational quantum eigensolvers on quantum hardware is the high overhead associated with measurement repetitions, which hampers the computation of complex problems, such as the simulation of mid-…
Determining the energy gap in a quantum many-body system is critical to understanding its behavior and is important in quantum chemistry and condensed matter physics. The challenge of determining the energy gap requires identifying both the…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
We present a variational formulation of electrodynamics using de Rham even and odd differential forms. Our formulation relies on a variational principle more complete than the Hamilton principle and thus leads to field equations with…
Classical simulation of quantum physics is a central approach to investigating physical phenomena. Quantum computers enhance computational capabilities beyond those of classical resources, but it remains unclear to what extent existing…
Variational quantum algorithms (VQAs) are a modern family of quantum algorithms designed to solve optimization problems using a quantum computer. Typically VQAs rely on a feedback loop between the quantum device and a classical optimization…
Variational quantum algorithms are a promising tool for solving partial differential equations. The standard approach for its numerical solution are finite difference schemes, which can be reduced to the linear algebra problem. We consider…
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean-field states are characterized by an overlap that is…
Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue…
The variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm for finding the minimum eigenvalue of a Hamiltonian that involves the optimization of a parameterized quantum circuit. Since the resulting optimization…
Here we show how universal quantum computers based on the quantum circuit model can handle mathematical analysis calculations for functions with continuous domains, without any digitalization, and with remarkably few qubits. The basic…