Related papers: Quantum algorithm for a chemical reaction path opt…
Quantum chemical calculations are among the most promising applications for quantum computing. Implementations of dedicated quantum algorithms on available quantum hardware were so far, however, mostly limited to comparatively simple…
We present quantum algorithms for the estimation of n-time correlation functions, the local and non-local density of states, and dynamical linear response functions. These algorithms are all based on block-encodings - a versatile technique…
Variational quantum algorithms constitute one of the most widespread methods for using current noisy quantum computers. However, it is unknown if these heuristic algorithms provide any quantum-computational speedup, although we cannot…
Quantum-phase-estimation algorithms are critical subroutines in many applications for quantum computers and in quantum-metrology protocols. These algorithms estimate the unknown strength of a unitary evolution. By using coherence or…
The design of a good algorithm to solve NP-hard combinatorial approximation problems requires specific domain knowledge about the problems and often needs a trial-and-error problem solving approach. Graph coloring is one of the essential…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
In this study, we propose a new method for constrained combinatorial optimization using variational quantum circuits. Quantum computers are considered to have the potential to solve large combinatorial optimization problems faster than…
Accurate and scalable methods for computational quantum chemistry can accelerate research and development in many fields, ranging from drug discovery to advanced material design. Solving the electronic Schrodinger equation is the core…
The VQE algorithm has turned out to be quite expensive to run given the way we currently access quantum processors (i.e. over the cloud). In order to alleviate this issue, we introduce Quantum Sampling Regression (QSR), an alternative…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
In this work we integrate the variational quantum eigensolver (VQE) with the adiabatic connection (AC) method for efficient simulations of chemical problems on near-term quantum computers. Orbital optimized VQE methods are employed to…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
We develop and implement a novel pulse-based ansatz, which we call PANSATZ, for more efficient and accurate implementations of variational quantum algorithms (VQAs) on today's noisy intermediate-scale quantum (NISQ) computers. Our approach…
The iterative quantum phase estimation algorithm, applied to calculating the ground state energies of quantum chemical systems, is theoretically appealing in its wide scope of being able to handle both weakly and strongly correlated…
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 computing is a computational paradigm with the potential to outperform classical methods for a variety of problems. Proposed recently, the Quantum Approximate Optimization Algorithm (QAOA) is considered as one of the leading…
In this paper, we introduce a quantum-enhanced algorithm for simulation-based optimization. Simulation-based optimization seeks to optimize an objective function that is computationally expensive to evaluate exactly, and thus, is…
A hybrid quantum-classical algorithm is a computational scheme in which quantum circuits are used to extract information that is then processed by a classical routine to guide subsequent quantum operations. These algorithms are especially…
The Variational Quantum Eigensolver (VQE) is one the most perspective algorithms for simulation of quantum many body physics that have recently attached a lot of attention and believed would be practical for implementation on the near term…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…