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The Hartree-Fock problem provides the conceptual and mathematical underpinning of a large portion of quantum chemistry. As efforts in quantum technology aim to enhance computational chemistry algorithms, the fundamental Hartree-Fock problem is a natural target. While quantum computers and quantum simulation offer many prospects for the future of modern chemistry, the Hartree-Fock problem is not a likely candidate. We highlight this fact from a number of perspectives including computational complexity, practical examples, and the full characterization of the energy landscapes for simple systems.
We present a multigrid scheme for the solution of finite-element Hartree-Fock equations for diatomic molecules. It is shown to be fast and accurate, the time effort depending linearly on the number of variables. Results are given for the molecules Li
As the search continues for useful applications of noisy intermediate scale quantum devices, variational simulations of fermionic systems remain one of the most promising directions. Here, we perform a series of quantum simulations of chemistry the l
The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being self-interaction free and
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full dimensionality of
Quantum channels underlie the dynamics of quantum systems, but in many practical settings it is the channels themselves that require processing. We establish universal limitations on the processing of both quantum states and channels, expressed in th