相关论文: Many-Body-Expansion Based on Variational Quantum E…
The many-body expansion (MBE) is an efficient tool which has a long history of use for calculating interaction energies, binding energies, lattice energies, and so on. In the past, applications of MBE to correlation energy have been…
Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contributions. The number of fragments required for chemical…
Non-equilibrium physics including many-body localization (MBL) has attracted increasing attentions, but theoretical approaches of reliably studying non-equilibrium properties remain quite limited. In this Letter, we propose a systematic…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
Energy-based fragmentation methods approximate the potential energy of a molecular system as a sum of contribution terms built from the energies of particular subsystems. Some such methods reduce to truncations of the many-body expansion…
We present a many-body expansion (MBE) formulation and implementation for efficient computation of analytical energy gradients from OSV-MP2 theory based on our earlier work (Zhou et al. J. Chem. Theory Comput. 2020, 16, 196-210). The…
We show how an embedded many-body expansion (EMBE) can be used to calculate accurate \emph{ab initio} energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave \emph{et…
A three dimensional attractive Bose-Einstein Condensate (BEC) is expected to collapse, when the number of the particles $N$ in the ground state or the interaction strength $\lambda_0$ exceeds a critical value. We study systems of different…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
Disordered quantum systems undergoing a many-body localization (MBL) transition fail to reach thermal equilibrium under their own dynamics. Distinguishing between asymptotically localized or delocalized dynamics based on numerical results…
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…
Many-body localization (MBL) addresses the absence of thermalization in interacting quantum systems, with non-ergodic high-energy eigenstates behaving as ground states, only area-law entangled. However, computing highly excited many-body…
We present a structured force reformulation of the many-body dispersion (MBD) model that enables a physically consistent decomposition of forces into pairwise components. By introducing a many-body correlation matrix that scales…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…
We propose a qubit efficient scheme to study ground state properties of quantum many-body systems on near-term noisy intermediate scale quantum computers. One can obtain a tensor network representation of the ground state using a number of…
Understanding the many-body dynamics of isolated quantum systems is one of the central challenges in modern physics. To this end, the direct experimental realization of strongly correlated quantum systems allows one to gain insights into…
This thesis explores the application of the Symmetry-Breaking/Symmetry-Restoration methodology on quantum computers to better approximate a Hamiltonian's ground state energy within a variational framework in many-body physics. This involves…
Current implementations of the Variational Quantum Eigensolver (VQE) technique for solving the electronic structure problem involve splitting the system qubit Hamiltonian into parts whose elements commute within their single qubit…
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for…