Related papers: Subspace methods for the simulation of molecular r…
We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…
Quantum subspace diagonalization (QSD) methods are quantum-classical hybrid methods, commonly used to find ground and excited state energies by projecting the Hamiltonian to a smaller subspace. In applying these, the choice of subspace…
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 interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
Lattice systems and discrete networks with dissipative interactions are successfully employed as meso-scale models of heterogeneous solids. As the application scale generally is much larger than that of the discrete links, physically…
Simulation of chemical reactions on quantum computing platforms using quantum classical hybrid algorithms such as the Variational Quantum Eigensolver (VQE) is challenged by the need for a reaction consistent treatment of electron…
We show that, in certain circumstances, exact excitation energies appear as locally site-independent (or flat) modes if one records the excitation spectrum of the effective Hamiltonian while sweeping through the lattice in the variational…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
The quantum-selected configuration interaction (QSCI) method is a promising approach for large-scale quantum chemical calculations on currently available quantum hardware. However, its naive implementation lacks size consistency, which is…
In this work we present an experimental demonstration of the Contextual Subspace Variational Quantum Eigensolver on superconducting quantum hardware. In particular, we compute the potential energy curve for molecular nitrogen, where a…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
We combine classical heuristics with partial shadow tomography to enable efficient protocols for extracting information from correlated ab initio electronic systems encoded on quantum devices. By proposing the use of a correlation energy…
Energy conserving particle-in-cell schemes are constructed for a class of reduced relativistic Vlasov--Maxwell equations of laser-plasma interaction. Discrete Poisson equation is also satisfied by the numerical solution. Specifically,…
Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical…
We report results for simulating an effective field theory to compute the binding energy of the deuteron nucleus using a hybrid algorithm on a trapped-ion quantum computer. Two increasingly complex unitary coupled-cluster ansaetze have been…
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…
Linear response (LR) theory is a powerful tool in classic quantum chemistry crucial to understanding photo-induced processes in chemistry and biology. However, performing simulations for large systems and in the case of strong electron…
Based on the minimal length concept, inspired by Heisenberg algebra, a closed analytical formula is derived for the energy spectrum of the prolate {\gamma}-rigid Bohr-Mottelson Hamiltonian of nuclei, within a quantum perturbation method…