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Exact norm-conserving stochastic time-dependent Hartree-Fock

L. Tessieri, Joshua Wilkie, Cetinbas, M

Published Jan 1, 2004• 5 citations
OpenAlex

Abstract

We derive an exact single-body decomposition of the time-dependent Schroedinger equation for N pairwise-interacting fermions. Each fermion obeys a stochastic time-dependent norm-preserving wave equation. As a first test of the method we calculate the low energy spectrum of Helium. An extension of the method to bosons is outlined.

Related papers

Exact norm-conserving stochastic time-dependent Hartree–Fock

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arXiv:quant-ph/0406069•Journal of Physics A Mathematical and General•Jan 14, 2005•6 citations

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A Gaussian operator representation for the many-body density matrix of fermionic systems, developed by Corney and Drummond [Phys. Rev. Lett. 93, 260401 (2004)], is used to derive approximate decoupling schemes for their dynamics. In this approach the reduced single electron density-matrix elements serve as stochastic variables which satisfy an exact Fokker-Planck equation. The number of variables scales as $\ensuremath{\sim}{N}^{2}$ rather than $\ensuremath{\sim}\text{exp}(N)$ with the basis set size, and the time-dependent Hartree-Fock approximation (TDHF) is recovered in the ``classical'' limit. An approximate closed set of equations of motion for the one- and two-particle reduced density matrices provides a direct generalization of the TDHF.

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Variational derivation of a time-dependent Hartree-Fock Hamiltonian

Peter C. Lichtner, James J. Griffin, Hildegard Schultheis +2 more

The variational derivation of the time-dependent Hartree-Fock equation is reviewed. When norm-violating variations are included, a unique time-dependent Hartree-Fock Hamiltonian, which differs from that customarily used in time-dependent Hartree-Fock analyses, is implied. This variationally "true" Hartree-Fock Hamiltonian has the same expectation value as the exact Hamiltonian, equal to the average energy of the system. Since this quantity remains constant under time-dependent Hartree-Fock time evolution, we suggest the label "constant $〈H〉$" for this form of time-dependent Hartree-Fock theory.NUCLEAR REACTIONS Unique time-dependent Hartree-Fock Hamiltonian obtained from variational principle by norm-violating variations.

Physical Review C•Aug 1, 1979•7 citations
The time-dependent fermionic Hartree-Fock equations can be stochastically extended in such a way as to become the exact representation of quantum dynamics. This fact was first observed in the work of Juillet and Chomaz [Phys. Rev. Lett. 88, 142503 (2002)]. During the past decade, this observation has led to the emergence of a whole family of stochastic wave-function methods for fermions. The common feature of all these methods is that they are based on the expansion of the density operator over the dyadic product of the two fermionic Slater determinant states. In this work, we develop a unified and rigorous foundation for this family of methods. We find a general form of stochastic equations and describe the sufficient conditions under which these methods converge towards exact quantum dynamics. To achieve these goals, we employ the representation of quantum dynamics in generalized phase space. In particular, we consider the quasiprobability distributions which emerge in these stochastic methods and their master equations. It is shown that the convergence towards exact quantum dynamics is controlled by the problem of boundary terms. We provide an example of stochastic Hartree-Fock method which is well-defined and free from this problem.
We show that any non-relativistic quantum N-body dynamics problem with pairwise interactions can be exactly reformulated in terms of N well behaved 1-body stochastic density equations. Specifically, the time evolving N-body density matrix is written as an average of tensor products of 1-body densities each of which obeys a stochastic evolution equation. Such decompositions can be constructed for any mixture of fermions and bosons. The evolution equations for the 1-body densities preserve norm, Hermiticity and positivity.
We investigate a reformulation of the dynamics of interacting fermion systems in terms of a stochastic extension of time-dependent Hartree-Fock equations. From a path-integral representation of the evolution operator, we show that the exact N-body state can be interpreted as a coherent average over Slater determinants evolving in a random mean-field. The imaginary time propagation is also presented and gives a similar scheme which converges to the exact ground state. In addition, the growth of statistical errors is examined to show the stability of this stochastic formulation.
A Gaussian operator representation for the many-body density matrix of fermionic systems, developed by Corney and Drummond [Phys. Rev. Lett. 93, 260401 (2004)], is used to derive approximate decoupling schemes for their dynamics. In this approach the reduced single electron density-matrix elements serve as stochastic variables which satisfy an exact Fokker-Planck equation. The number of variables scales as $\ensuremath{\sim}{N}^{2}$ rather than $\ensuremath{\sim}\text{exp}(N)$ with the basis set size, and the time-dependent Hartree-Fock approximation (TDHF) is recovered in the ``classical'' limit. An approximate closed set of equations of motion for the one- and two-particle reduced density matrices provides a direct generalization of the TDHF.
The variational derivation of the time-dependent Hartree-Fock equation is reviewed. When norm-violating variations are included, a unique time-dependent Hartree-Fock Hamiltonian, which differs from that customarily used in time-dependent Hartree-Fock analyses, is implied. This variationally "true" Hartree-Fock Hamiltonian has the same expectation value as the exact Hamiltonian, equal to the average energy of the system. Since this quantity remains constant under time-dependent Hartree-Fock time evolution, we suggest the label "constant 〈H〉〈H〉〈H〉" for this form of time-dependent Hartree-Fock theory.NUCLEAR REACTIONS Unique time-dependent Hartree-Fock Hamiltonian obtained from variational principle by norm-violating variations.