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Journal of Mathematical Physics

Permutation-Algebraic Formulation of Spin-Free Transition Density Matrices

R. D. Poshusta, F. A. Matsen

Published Apr 1, 1966• 18 citations
Publisher

Abstract

Spin-free transition density matrices are derived from spin-free kets which are symmetry-adapted to the symmetric group and its algebra. The Dirac identity establishes that these spin-free density matrices are identical to those obtained by integrating the spin from the full-spin density martices. Derivations are first given for arbitrary primitive kets which may be geminals of higher polymals, after which we consider products of orbitals, either orthonormal or nonorthonormal. Correlation in the spin-free space is discussed and we show the influence of permutational symmetry on the probability of coincidence of pairs. A special case of this correlation is the well-known Fermi hole.

DOI
10.1063/1.1704986

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An Algebraic Theory of the Density Matrix, I

K. Husimi, Toshiyuki Nishiyama

We state in the following a structure theory of the density matrices from the standpoint of secind quantization. The difficulties involved in the quantum-mechanical many body problem have so far proved to be so tremendous that as yet some have been obliged to stop before exact treatments and others have retired to phenomenological model theories. There are two main tools to approach the problem, the theory of second quantization and the theory of density matrix. The former, in spite of its generality and compactness, has never revealed us its adaptability to the practical problems of quantum statistical mechanics. In fact, about the exchange effect, namely the statistical correlation of particles, the latter informs us the detailed features of it by application of the group theory, while the former lacks, at present, such an exposition. For a long time a more general and simpler formulation than the current group theoretic method has been desired in the theoretical researches of spectroscopy. A distinguished contribution has been made by P. Jordan (1934) and H. Ostertag (1937) from the standpoint of second quantization. H. Ostertag made use of the theory of hypercomplex ring and introdeced the original concept of the elementary algebra. (Part II) Since the latter part of his formulation, however, seems to be complicated, it will be better, for clearness' sake, to avoid this part. Accordingly the concepts of the elementary algebra and the symmetric algebra will be introduced as a remedy for it. Then we shall complete our theory to include the whole theory of symmetric group. These concepts will serve to clarify and generalize the previous formulations and to unify the several group theoretic standpoints of the spectroscopy. In §1 and §2 the representation of the quantized density of Bose or Fermi particles will reveal itself as the density matrix of Bose or Fermi particles or as the density matrix of many electrons with a certain term of spin multiplets. Indeed, the theory of the statistical operator, or the density matrix of J. von Neumann and P.A.M. Dirac, the equilibrium properties of which have been fully examined by one of the authors (1940), is the natural formalism of dealing with quantum gases. A contribution has been made by W. Kofink (1938) to introduce the intrinsic degrees of freedom of particles. This attempt has resulted in a fair seccess. His formulation consists in making use of the initial stages of the theory of spectroscopy, which will be reexamined in the second section and Part II. In §3, as an example at zero temperature, the Hartree-Fock equation for a prescribed orbital and spin configuration will be derived, and in §4 some properties of the reduced density matrix will be illustrated.

Progress of Theoretical Physics•Dec 1, 1950•4 citations
Spin-free transition density matrices are derived from spin-free kets which are symmetry-adapted to the symmetric group and its algebra. The Dirac identity establishes that these spin-free density matrices are identical to those obtained by integrating the spin from the full-spin density martices. Derivations are first given for arbitrary primitive kets which may be geminals of higher polymals, after which we consider products of orbitals, either orthonormal or nonorthonormal. Correlation in the spin-free space is discussed and we show the influence of permutational symmetry on the probability of coincidence of pairs. A special case of this correlation is the well-known Fermi hole.
The usual restriction on the permutational symmetry of density matrices is removed. An Nth-order density matrix of general permutational symmetry is reduced and the symmetry of the resulting pth-order density matrix is found. This gives rise to necessary conditions for the N-representability of spin-free density matrices. We indicate the importance of these results for symmetry under the groups GL(n), U(n), and SU(n). We generalize the question of N-representability to the tensor algebra, where contraction of tensors plays the role of reduction of density matrices. Symmetry properties of the tensors are studied and density matrices are considered as special cases.
Many-body systems of identical arbitrary-spin particles, with separable spin and spatial degrees of freedom, are considered. Their eigenstates can be classified by Young diagrams, corresponding to nontrivial permutation symmetries (beyond the conventional paradigm of symmetric-antisymmetric states). The present work obtains the following. (a) Selection rules for additional nonseparable (dependent on spins and coordinates) k-body interactions: the Young diagrams, associated with the initial and final states of a transition, can differ by relocation of no more than k boxes between their rows. (b) Correlation rules in which eigenstate-averaged local correlations of k particles vanish if k exceeds the number of columns (for bosons) or rows (for fermions) in the associated Young diagram. It also elucidates the physical meaning of the quantities conserved due to permutation symmetry-in 1929, Dirac identified those with characters of the symmetric group-relating them to experimentally observable correlations of several particles. The results provide a way to control the formation of entangled states belonging to multidimensional non-Abelian representations of the symmetric group. These states can find applications in quantum computation and metrology.
We state in the following a structure theory of the density matrices from the standpoint of secind quantization. The difficulties involved in the quantum-mechanical many body problem have so far proved to be so tremendous that as yet some have been obliged to stop before exact treatments and others have retired to phenomenological model theories. There are two main tools to approach the problem, the theory of second quantization and the theory of density matrix. The former, in spite of its generality and compactness, has never revealed us its adaptability to the practical problems of quantum statistical mechanics. In fact, about the exchange effect, namely the statistical correlation of particles, the latter informs us the detailed features of it by application of the group theory, while the former lacks, at present, such an exposition. For a long time a more general and simpler formulation than the current group theoretic method has been desired in the theoretical researches of spectroscopy. A distinguished contribution has been made by P. Jordan (1934) and H. Ostertag (1937) from the standpoint of second quantization. H. Ostertag made use of the theory of hypercomplex ring and introdeced the original concept of the elementary algebra. (Part II) Since the latter part of his formulation, however, seems to be complicated, it will be better, for clearness' sake, to avoid this part. Accordingly the concepts of the elementary algebra and the symmetric algebra will be introduced as a remedy for it. Then we shall complete our theory to include the whole theory of symmetric group. These concepts will serve to clarify and generalize the previous formulations and to unify the several group theoretic standpoints of the spectroscopy. In §1 and §2 the representation of the quantized density of Bose or Fermi particles will reveal itself as the density matrix of Bose or Fermi particles or as the density matrix of many electrons with a certain term of spin multiplets. Indeed, the theory of the statistical operator, or the density matrix of J. von Neumann and P.A.M. Dirac, the equilibrium properties of which have been fully examined by one of the authors (1940), is the natural formalism of dealing with quantum gases. A contribution has been made by W. Kofink (1938) to introduce the intrinsic degrees of freedom of particles. This attempt has resulted in a fair seccess. His formulation consists in making use of the initial stages of the theory of spectroscopy, which will be reexamined in the second section and Part II. In §3, as an example at zero temperature, the Hartree-Fock equation for a prescribed orbital and spin configuration will be derived, and in §4 some properties of the reduced density matrix will be illustrated.
We state in the following a structure theory of the density matrices from the standpoint of secind quantization. The difficulties involved in the quantum-mechanical many body problem have so far proved to be so tremendous that as yet some have been obliged to stop before exact treatments and others have retired to phenomenological model theories. There are two main tools to approach the problem, the theory of second quantization and the theory of density matrix. The former, in spite of its generality and compactness, has never revealed us its adaptability to the practical problems of quantum statistical mechanics. In fact, about the exchange effect, namely the statistical correlation of particles, the latter informs us the detailed features of it by application of the group theory, while the former lacks, at present, such an exposition. For a long time a more general and simpler formulation than the current group theoretic method has been desired in the theoretical researches of spectroscopy. A distinguished contribution has been made by P. Jordan (1934) and H. Ostertag (1937) from the standpoint of second quantization. H. Ostertag made use of the theory of hypercomplex ring and introdeced the original concept of the elementary algebra. (Part II) Since the latter part of his formulation, however, seems to be complicated, it will be better, for clearness' sake, to avoid this part. Accordingly the concepts of the elementary algebra and the symmetric algebra will be introduced as a remedy for it. Then we shall complete our theory to include the whole theory of symmetric group. These concepts will serve to clarify and generalize the previous formulations and to unify the several group theoretic standpoints of the spectroscopy. In §1 and §2 the representation of the quantized density of Bose or Fermi particles will reveal itself as the density matrix of Bose or Fermi particles or as the density matrix of many electrons with a certain term of spin multiplets. Indeed, the theory of the statistical operator, or the density matrix of J. von Neumann and P.A.M. Dirac, the equilibrium properties of which have been fully examined by one of the authors (1940), is the natural formalism of dealing with quantum gases. A contribution has been made by W. Kofink (1938) to introduce the intrinsic degrees of freedom of particles. This attempt has resulted in a fair seccess. His formulation consists in making use of the initial stages of the theory of spectroscopy, which will be reexamined in the second section and Part II. In §3, as an example at zero temperature, the Hartree-Fock equation for a prescribed orbital and spin configuration will be derived, and in §4 some properties of the reduced density matrix will be illustrated.