Related papers: Practical Quantum Computation of Chemical and Nucl…
We present a hardware agnostic error mitigation algorithm for near term quantum processors inspired by the classical Lanczos method. This technique can reduce the impact of different sources of noise at the sole cost of an increase in the…
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
We propose a nonvariational scheme for geometry optimization of molecules for the first-quantized eigensolver, a recently proposed framework for quantum chemistry using the probabilistic imaginary-time evolution (PITE) on a quantum…
Quantum simulation on emerging quantum hardware is a topic of intense interest. While many studies focus on computing ground state properties or simulating unitary dynamics of closed systems, open quantum systems are an interesting target…
Quantum imaginary-time evolution (QITE) is a promising tool to prepare thermal or ground states of Hamiltonians, as convergence is guaranteed when the evolved state overlaps with the ground state. However, its implementation using a a…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…
A state-preserving quantum counting algorithm is used to obtain coefficients of a Lanczos recursion from a single ground state wavefunction on the quantum computer. This is used to compute the continued fraction representation of an…
Quantum computing methods for excited-state calculations remain underexplored in Noisy Intermediate-Scale Quantum (NISQ) hardware, despite their critical role in photochemistry and material science. Herein, we propose a resource-efficient…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
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…
Imaginary-time evolution plays an important role in algorithms for computing ground-state and thermal equilibrium properties of quantum systems, but can be challenging to simulate on classical computers. Many quantum algorithms for…
Quantum imaginary time evolution (QITE) algorithm is one of the most promising variational quantum algorithms (VQAs), bridging the current era of Noisy Intermediate-Scale Quantum devices and the future of fully fault-tolerant quantum…
Calculations of molecular spectral properties, like photodissociation rates and absorption bands, rely on knowledge of the excited state energies of the molecule of interest. Protocols based on the variational quantum eigensolver (VQE) are…
Quantum algorithms on the noisy intermediate-scale quantum (NISQ) devices are expected to simulate quantum systems that are classically intractable to demonstrate quantum advantages. However, the non-negligible gate error on the NISQ…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
We present an algorithm to compute Green's functions on quantum computers for interacting electron systems, which is a challenging task on conventional computers. It uses a continued fraction representation based on the Lanczos method,…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Recently, artificial intelligence for science has made significant inroads into various fields of natural science research. In the field of quantum many-body computation, researchers have developed numerous ground state solvers based on…