Abstract We introduce the map of dynamics of quantum Bose gases into dynamics of quasifree states, which we call the “nonlinear quasifree approximation”. We use this map to derive the time-dependent Hartree–Fock–Bogoliubov (HFB) equations describing the dynamics of quantum fluctuations around a Bose–Einstein condensate. We prove global well-posedness of the HFB equations for pair potentials satisfying suitable regularity conditions, and we establish important conservation laws. We show that the space of solutions of the HFB equations has a symplectic structure reminiscent of a Hamiltonian system. This is then used to relate the HFB equations to the HFB eigenvalue equations discussed in the physics literature. We also construct Gibbs equilibrium states at positive temperature associated with the HFB equations, and we establish criteria for the appearance of Bose–Einstein condensation.
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This content will become publicly available on June 21, 2024
Robust formulation of Wick’s theorem for computing matrix elements between Hartree–Fock–Bogoliubov wavefunctions
Numerical difficulties associated with computing matrix elements of operators between Hartree–Fock–Bogoliubov (HFB) wavefunctions have plagued the development of HFB-based many-body theories for decades. The problem arises from divisions by zero in the standard formulation of the nonorthogonal Wick’s theorem in the limit of vanishing HFB overlap. In this Communication, we present a robust formulation of Wick’s theorem that stays well-behaved regardless of whether the HFB states are orthogonal or not. This new formulation ensures cancellation between the zeros of the overlap and the poles of the Pfaffian, which appears naturally in fermionic systems. Our formula explicitly eliminates self-interaction, which otherwise causes additional numerical challenges. A computationally efficient version of our formalism enables robust symmetry-projected HFB calculations with the same computational cost as mean-field theories. Moreover, we avoid potentially diverging normalization factors by introducing a robust normalization procedure. The resulting formalism treats even and odd number of particles on equal footing and reduces to Hartree–Fock as a natural limit. As proof of concept, we present a numerically stable and accurate solution to a Jordan–Wigner-transformed Hamiltonian, whose singularities motivated the present work. Our robust formulation of Wick’s theorem is a most promising development for methods using quasiparticle vacuum states.
more » « less- Award ID(s):
- 2153820
- NSF-PAR ID:
- 10493591
- Publisher / Repository:
- American Institute of Physics
- Date Published:
- Journal Name:
- The Journal of Chemical Physics
- Volume:
- 158
- Issue:
- 23
- ISSN:
- 0021-9606
- Page Range / eLocation ID:
- 231102
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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