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DOE OSTI2021

Conservation laws in coupled cluster dynamics at finite temperature

We extend the finite-temperature Keldysh non-equilibrium coupled cluster theory (Keldysh-CC) [A. F. White and G. K.-L. Chan, J. Chem. Theory Comput. 15, 6137–6253 (2019)] to include a time-dependent orbital basis. When chosen to minimize the action, such a basis restores local and global conservation laws (Ehrenfest’s theorem) for all one-particle properties while remaining energy conserving for time independent Hamiltonians. We present the time-dependent Keldysh orbital-optimized coupled cluster doubles method in analogy with the formalism for zero-temperature dynamics, extended to finite temperatures through the time-dependent action on the Keldysh contour. To demonstrate the conservation property and understand the numerical performance of the method, we apply it to several problems of nonequilibrium finite-temperature dynamics: a 1D Hubbard model with a time-dependent Peierls phase, laser driving of molecular H2, driven dynamics in warm-dense silicon, and transport in the single impurity Anderson model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Understanding squeezing of quantum states with the Wigner function

The Wigner function is argued to be the only natural phase space function evolving classically under quadratic Hamiltonians with time-dependent bilinear part. This is used to understand graphically how certain quadratic time-dependent Hamiltonians induce squeezing of quantum states. The Wigner representation is also used to generalize Ehrenfest's theorem to the quantum uncertainties. This makes it possible to deduce features of the quantum evolution, such as squeezing, from the classical evolution, whatever the Hamiltonian.

Royer, Antoine↗

NASA NTRS1986

Acoustic radiation stress in solids

It is shown that the radiation-induced static strains associated with acoustic waves propagating in solids are obtained directly from the virial theorem for an elastic continuum and that the radiation stresses result from combining the virial theorem with the Boltzmann-Ehrenfest principle of adiabatic invariance. The experimental confirmation of critical theoretical predictions in solids is reported. The implications of the results for the fundamental thermal properties of crystals are addressed.

Cantrell, John H.↗

NASA NTRS1984

Acoustic-radiation stress in solids. I - Theory

The general case of acoustic-radiation stress associated with quasi-compressional and quasi-shear waves propagating in infinite and semiinfinite lossless solids of arbitrary crystalline symmetry is studied. The Boussinesq radiation stress is defined and found to depend directly on an acoustic nonlinearity parameter which characterizes the radiation-induced static strain, a stress-generalized nonlinearity parameter which characterizes the stress nonlinearity, and the energy density of the propagating wave. Application of the Boltzmann-Ehrenfest principle of adiabatic invariance to a self-constrained system described by the nonlinear equations of motion allows the acoustic-radiation-induced static strain to be identified with a self-constrained variation in the time-averaged product of the internal energy density and displacement gradient. The time-averaged product is scaled by the acoustic nonlinearity parameter and represents the first-order nonlinearity in the virial theorem. Finally, the relationship between the Boussinesq and the Cauchy radiation stress is obtained in a closed three-dimensional form.

Cantrell, J. H., Jr.↗