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We develop an analog classical simulation algorithm of noiseless quantum dynamics. By formulating the Schr\"{o}dinger equation into a linear system of real-valued ordinary differential equations (ODEs), the probability amplitudes of a…
Accurately and efficiently predicting the equilibrium geometries of large molecules remains a central challenge in quantum computational chemistry, even with hybrid quantum-classical algorithms. Two major obstacles hinder progress: the…
The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for preparing ground states in the current era of noisy devices. The classical component of the algorithm requires a large number of measurements on…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
Reflecting the increasing interest in quantum computing, the variational quantum eigensolver (VQE) has attracted much attentions as a possible application of near-term quantum computers. Although the VQE has often been applied to quantum…
The number of measurements demanded by hybrid quantum-classical algorithms such as the variational quantum eigensolver (VQE) is prohibitively high for many problems of practical value. For such problems, realizing quantum advantage will…
Quantum computing offers promising new avenues for tackling the long-standing challenge of simulating the quantum dynamics of complex chemical systems, particularly open quantum systems coupled to external baths. However, simulating such…
Variational quantum algorithms (VQAs) utilize a hybrid quantum-classical architecture to recast problems of high-dimensional linear algebra as ones of stochastic optimization. Despite the promise of leveraging near- to intermediate-term…
Variational quantum eigensolver (VQE) is a promising algorithm suitable for near-term quantum machines. VQE aims to approximate the lowest eigenvalue of an exponentially sized matrix in polynomial time. It minimizes quantum resource…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
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…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
The model of chemical reaction networks is among the oldest and most widely studied and used in natural science. The model describes reactions among abstract chemical species, for instance $A + B \to C$, which indicates that if a molecule…
We propose a variational quantum eigensolver (VQE) for the simulation of strongly-correlated quantum matter based on a multi-scale entanglement renormalization ansatz (MERA) and gradient-based optimization. This MERA quantum eigensolver can…
We propose a variational quantum eigensolver (VQE) algorithm that uses a fault-tolerant gate-set, and is hence suitable for implementation on a future error-corrected quantum computer. VQE quantum circuits are typically designed for…
Quantum machine learning (QML) has great potential for the analysis of chemical datasets. However, conventional quantum data-encoding schemes, such as fingerprint encoding, are generally unfeasible for the accurate representation of…
Accurately capturing electron correlation in large-scale molecular systems remains one of the foremost challenges in quantum chemistry and a primary driver for the development of quantum algorithms. Classical configuration-interaction…
Molecular quantum-dot Cellular Automata (QCA) may provide low-power, high-speed computational hardware for processing classical information. Simulation and modeling play an important role in the design of QCA circuits because fully-coherent…
A method for stochastic unraveling of general time-local quantum master equations (QMEs) is proposed. The present kind of jump algorithm allows a numerically efficient treatment of QMEs which are not in Lindblad form, i.e. are not positive…
The variational quantum eigensolver (VQE) is one of the most promising algorithms for low-lying eigenstates calculation on Noisy Intermediate-Scale Quantum (NISQ) computers. Specifically, VQE has achieved great success for ground state…