Related papers: Computation of molecular excited states on IBM qua…
Current noisy intermediate-scale quantum (NISQ) devices remain limited in their ability to perform accurate quantum chemistry simulations due to restricted numbers of high-fidelity qubits and short coherence times. To overcome these…
In the current noisy intermediate scale quantum era of quantum computation, available hardware is severely limited by both qubit count and noise levels, precluding the application of many current hybrid quantum-classical algorithms to…
Electronic excited states of molecules are central to many physical and chemical processes, and yet they are typically more difficult to compute than ground states. In this paper we leverage the advantages of quantum computers to develop an…
Quantum computers have an exponential speed-up advantage over classical computers. One of the most prominent utilities of quantum computers is their ability to study complex quantum systems in various fields using quantum computational…
Variational algorithms are promising candidates to be implemented on near-term quantum computers. The variational quantum eigensolver (VQE) is a prominent example, where a parametrized trial state of the quantum mechanical wave function is…
The problem of finding the ground state energy of a Hamiltonian using a quantum computer is currently solved using either the quantum phase estimation (QPE) or variational quantum eigensolver (VQE) algorithms. For precision $\epsilon$, QPE…
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that require shallow circuit depths and low qubit counts to take…
We present a hybrid classical-quantum algorithm to solve optimization problems in current quantum computers, whose basic idea is to assist variational quantum eigensolvers (VQE) with adiabatic change of the Hamiltonian. The rational for…
The development of various dynamic ansatz-constructing techniques has ushered in a new era, rendering the practical exploitation of Noisy Intermediate-Scale Quantum (NISQ) hardware for molecular simulations increasingly viable. However,…
We develop a resource efficient step-merged quantum imaginary time evolution approach (smQITE) to solve for the ground state of a Hamiltonian on quantum computers. This heuristic method features a fixed shallow quantum circuit depth along…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly-bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly-bound…
We present calculations of the ground and excited state energies of spin defects in solids carried out on a quantum computer, using a hybrid classical/quantum protocol. We focus on the negatively charged nitrogen vacancy center in diamond…
Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been…
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…
We report a first demonstration for the application of quantum computing to heavy quarkonium spectroscopy study. Based on a Cornell-potential model for the heavy quark and antiquark system, we show how this Hamiltonian problem can be…
The Variational Quantum Eigensolver (VQE) is a promising quantum algorithm for applications in chemistry within the Noisy Intermediate-Scale Quantum (NISQ) era. The ability for a quantum computer to simulate electronic structures with high…
Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter devices are limited to finding the lowest eigenstate of the…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical description requires highly accurate quantum chemical…