Related papers: Quantum simulation of molecules in solution
Quantum computing is an emerging technology, promising a paradigm shift in computing, and allowing for speedups in many different problems. However, quantum devices are still in their early stages, most with only a small number qubits. This…
This work investigates the performance of numerical optimization algorithms applied to the State-Averaged Orbital-Optimized Variational Quantum Eigensolver for the H2 molecule under various quantum noise conditions. The goal is to assess…
In this work, we extend the quantum optimal control theory of molecules subject to ultrashort laser pulses to the case of solvated systems, explicitly including the solvent dielectric properties in the system Hamiltonian. A reliable…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
Recent development in quantum information sciences and technologies, especially building programmable quantum computers, provide us new opportunities to study fundamental aspects of quantum mechanics. We propose qubit models to emulate the…
The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent interactions in simulations of electronic structure is…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…
Quantum systems are inherently open and susceptible to environmental noise, which can have both detrimental and beneficial effects on their dynamics. This phenomenon has been observed in bio-molecular systems, where noise enables novel…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
Variational quantum eigensolver (VQE) is promising to show quantum advantage on near-term noisy-intermediate-scale quantum (NISQ) computers. One central problem of VQE is the effect of noise, especially the physical noise on realistic…
Quantum computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship…
Quantum simulations of chemistry in first quantization offer important advantages over approaches in second quantization including faster convergence to the continuum limit and the opportunity for practical simulations outside the…
Using a quantumlike description for light propagation in nonhomogeneous optical fibers, quantum information processing can be implemented by optical means. Quantum-like bits (qulbits) are associated to light modes in the optical fiber and…
The past few years have witnessed the concrete and fast spreading of quantum technologies for practical computation and simulation. In particular, quantum computing platforms based on either trapped ions or superconducting qubits have…
Quantum simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals. In comparison with more realistic basis sets, quantum simulations employing minimal basis sets require fewer qubits and…
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…
The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device noise. Here we investigate the…