Nov 8, 2021 · A quantum phase estimation algorithm allows us to perform full configuration interaction (full-CI) calculations on quantum computers with polynomial costs against the …

Feb 22, 2023 · We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many …

Full configuration interaction (FCI) can provide an exact molecular ground-state energy within a given basis set and serve as a benchmark for approximate methods in quantum chemical …

Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a …

Jan 10, 2025 · A neural-network approach to optimize the selection of Slater determinants in configuration interaction calculations for condensed-matter quantum many-body systems is …

Highly correlated configuration interaction (CI) wavefunctions going beyond the simple singles and doubles (CISD) model space can provide very reliable potential energy surfaces, describe...

algorithm to perform full configuration interaction (full-CI) calculations of atoms and molecules without simulating the time evolution of the wave function conditional on an ancillary qubit.

The main algorithms we will discuss in detail, Jacobi’s and Householder’s (so-called direct method) and Lanczos algorithms (an iterative method), follow this methodology. 3.119. …

The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) technique is a stochastic method to compute the ground-state energy (and expectation values over two-particle …

Full configuration interaction theory calculations provide in principle, if we can diagonalize numerically, all states of interest. The dimensionality of the problem explodes however quickly. …