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The Experts below are selected from a list of 433143 Experts worldwide ranked by ideXlab platform

V. V. Sokolov - One of the best experts on this subject based on the ideXlab platform.

Evgeny V. Ferapontov - One of the best experts on this subject based on the ideXlab platform.

Dvira Segal - One of the best experts on this subject based on the ideXlab platform.

  • Hamiltonian transformability, fast adiabatic dynamics and hidden adiabaticity.
    Scientific reports, 2021
    Co-Authors: Dvira Segal
    Abstract:

    We prove the existence of a unitary transformation that enables two arbitrarily given Hamiltonians in the same Hilbert space to be transformed into one another. The result is straightforward yet, for example, it lays the foundation to implementing or mimicking dynamics with the most controllable Hamiltonian. As a promising application, this existence theorem allows for a rapidly evolving realization of adiabatic quantum computation by transforming a Hamiltonian where dynamics is in the adiabatic regime into a rapidly evolving one. We illustrate the theorem with examples.

Wenjian Liu - One of the best experts on this subject based on the ideXlab platform.

  • big picture of relativistic molecular quantum mechanics
    National Science Review, 2016
    Co-Authors: Wenjian Liu
    Abstract:

    Any quantum mechanical calculation on electronic structure ought to choose first an appropriate Hamiltonian H and then an Ansatz for parameterizing the wave function Ψ, from which the desired energy/property E(λ) can finally be calculated. Therefore, the very first question is: what is the most accurate many-electron Hamiltonian H? It is shown that such a Hamiltonian i.e. effective quantum electrodynamics (eQED) Hamiltonian, can be obtained naturally by incorporating properly the charge conjugation symmetry when normal ordering the second quantized fermion operators. Taking this eQED Hamiltonian as the basis, various approximate relativistic many-electron Hamiltonians can be obtained based entirely on physical arguments. All these Hamiltonians together form a complete and continuous Hamiltonian ladder, from which one can pick up the right one according to the target physics and accuracy. As for the many-electron wave function Ψ, the most intriguing questions are as follows. (i) How to do relativistic explicit correlation? (ii) How to handle strong correlation? Both general principles and practical strategies are outlined here to handle these issues. Among the electronic properties E(λ) that sample the electronic wave function nearby the nuclear region, nuclear magnetic resonance (NMR) shielding and nuclear spin-rotation (NSR) coupling constant are especially challenging: they require body-fixed molecular Hamiltonians that treat both the electrons and nuclei as relativistic quantum particles. Nevertheless, they have been formulated rigorously. In particular, a very robust relativistic mapping between the two properties has been established, which can translate experimentally measured NSR coupling constants to very accurate absolute NMR shielding scales that otherwise cannot be obtained experimentally. Since the most general and fundamental issues pertinent to all the three components of the quantum mechanical equation HΨ = EΨ (i.e. Hamiltonian H, wave function Ψ, and energy/property E(λ)) have fully been understood, the big picture of relativistic molecular quantum mechanics can now be regarded as established.

  • advances in relativistic molecular quantum mechanics
    Physics Reports, 2014
    Co-Authors: Wenjian Liu
    Abstract:

    Abstract A quantum mechanical equation H Ψ = E Ψ is composed of three components, viz., Hamiltonian H , wave function Ψ , and property E ( λ ) , each of which is confronted with fundamental issues in the relativistic regime, e.g., (1) What is the most appropriate relativistic many-body Hamiltonian? How to solve the resulting equation? (2) How does the relativistic wave function behave at the coalescence of two electrons? How to do relativistic explicit correlation? (3) How to formulate relativistic properties properly?, to name just a few. It is shown here that the charge-conjugated contraction of Fermion operators, dictated by the charge conjugation symmetry, allows for a bottom-up construction of a relativistic Hamiltonian that is in line with the principles of quantum electrodynamics (QED). Various approximate but accurate forms of the Hamiltonian can be obtained based entirely on physical arguments. In particular, the exact two-component Hamiltonians can be formulated in a general way to cast electric and magnetic fields, as well as electron self-energy and vacuum polarization, into a unified framework. While such algebraic two-component Hamiltonians are incompatible with explicit correlation, four-component relativistic explicitly correlated approaches can indeed be made fully parallel to the nonrelativistic counterparts by virtue of the ‘extended no-pair projection’ and the coalescence conditions. These findings open up new avenues for future developments of relativistic molecular quantum mechanics. In particular, ‘molecular QED’ will soon become an active and exciting field.

Lei Wang - One of the best experts on this subject based on the ideXlab platform.

  • Neural Canonical Transformation with Symplectic Flows
    Physical Review X, 2020
    Co-Authors: Chen-xiao Dong, Linfeng Zhang, Lei Wang
    Abstract:

    Canonical transformation plays a fundamental role in simplifying and solving classical Hamiltonian systems. We construct flexible and powerful canonical transformations as generative models using symplectic neural networks. The model transforms physical variables towards a latent representation with an independent harmonic oscillator Hamiltonian. Correspondingly, the phase space density of the physical system flows towards a factorized Gaussian distribution in the latent space. Since the canonical transformation preserves the Hamiltonian evolution, the model captures nonlinear collective modes in the learned latent representation. We present an efficient implementation of symplectic neural coordinate transformations and two ways to train the model. The variational free energy calculation is based on the analytical form of physical Hamiltonian. While the phase space density estimation only requires samples in the coordinate space for separable Hamiltonians. We demonstrate appealing features of neural canonical transformation using toy problems including two-dimensional ring potential and harmonic chain. Finally, we apply the approach to real-world problems such as identifying slow collective modes in alanine dipeptide and conceptual compression of the MNIST dataset.