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Physical Review A

Nonorthogonal basis sets in quantum mechanics: Representations and second quantization

Emilio Artacho, Lorenzo Miláns del Bosch

Published Jun 1, 1991• 67 citations
Publisher

Abstract

A tensorial formalism is presented for the general use of nonorthogonal basis sets in quantum mechanics, both in representation theory and in second quantization. The natural formulation of second quantization for nonorthogonal basis sets defined here is shown to be formally very similar to the usual formulation for orthogonal basis sets. The formalism is used to study orthogonality effects in a Hubbard model defined on a semi-infinite lattice.

DOI
10.1103/physreva.43.5770

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A tensorial formalism is presented for the general use of nonorthogonal basis sets in quantum mechanics, both in representation theory and in second quantization. The natural formulation of second quantization for nonorthogonal basis sets defined here is shown to be formally very similar to the usual formulation for orthogonal basis sets. The formalism is used to study orthogonality effects in a Hubbard model defined on a semi-infinite lattice.
We present a direct basis formalism for using nonorthogonal basis sets in the second quantization framework. As an alternative to the dual basis formalism, a direct basis retains the Hermiticity relation between the creation and annihilation operators, with which the form of quantum operators -- e.g. the number operator and the Hamiltonian -- can be readily interpreted and manipulated. To tackle the difficulty of formulating quantum operators in the direct basis, we introduce the coefficient matrix and the generalized creation and annihilation operators, with which an arbitrary N-particle operator can be generated by simple matrix manipulations with the metric tensor of a general basis set. We illustrate the application of the direct basis formalism with the Hubbard Hamiltonian and a dynamical study with the Heisenberg equations of motion
We apply tensor methods to formulate theories of electron correlation in nonorthogonal basis sets. The resulting equations are manifestly invariant to nonorthogonal basis transformations, between functions spanning either the occupied or virtual subspaces of the one-particle Hilbert space. The tensor approach is readily employed in either first or second quantization. As examples, second-order Mo/ller–Plesset perturbation theory, and coupled cluster theory with single and double substitutions, including noniterative triples, are recast using the tensor formalism. This gives equations which are invariant to larger classes of transformations than existing expressions. Procedures for truncating these equations are discussed.
The bases used in quantum mechanics, in general, are orthonormal. The relations in orthonormal basis vectors are simpler than those in nonorthogonal basis vectors. Also, the operators that represent different physical quantities are Hermitian and the eigenvectors of these operators belonging to different eigenvalues are orthonormal to each other. But, in many cases, such as sets of screened hydrogenic wavefunctions, nonorthogonal sets of basis vectors occur. It is, therefore, necessary to consider the representation of vectors and operators in nonorthogonal bases. Making use of the set of vectors reciprocal to the given set of nonorthogonal base vectors, the expression for the norms of vectors and for the matrix elements has been found. Also, adjoint and Hermitian matrices in nonorthogonal bases have been worked out using a set of reciprocal basis vectors.
The formalism of the second quantization is developed entirely within the framework of the Dirac-Jordan representation theory. The equivalence of this formalism and the methods of ordinary coordinate-spin space is shown, and the equations of "connection" are fully developed. It is shown that the "creation" and "annihilation" operators, and indeed all operators which do not commute with the quantized Hamiltonian and hence whose representatives cannot be explicitly given in a configuration space of a fixed number of dimensions are easily treated in terms of the general representation theory and arise quite naturally. Both types of statistics are considered, and the Fock-Dirac density matrix and self-consistent field are treated as a simple illustration.
A review of the second quantization formulation of quantum mechanics is given based on the idea of a graded Hilbert space whose elements are represented by column matrices containing zero, one, two, ···, particle functions. The creation and annihilation operators are defined in terms of intuitive ideas about adding a particle to or removing a particle from the system. The (anti)commutation relations are shown to follow from the (anti)symmetry of the wavefunctions. The field operators which describe the creation or annihilation of a particle at a point are then obtained and their properties discussed. These operators are then used to express general operators in second quantization. Finally, a basis is introduced and the equations of occupation-number space are obtained.
Abstract Chapter 2 provides a review of pertinent aspects of the quantum mechanics of systems composed of many particles. It focuses on the foundations of quantum many-particle physics, the many-particle Hilbert spaces to describe large assemblies of interacting systems composed of Bosons or Fermions, which lead to the versatile formalism of second quantization as a convenient and eminently practical language ubiquitous in the mathematical formulation of the theory of many-particle systems of quantum matter. The main objects in which the formalism of second quantization is expressed are the Bosonic or Fermionic creation and annihilation operators that become, in the position basis, the quantum field operators.