© 2026 Aqora Quantum S.A.S.

Terms Privacy Legal Notice

arXiv:1511.06467

A direct basis approach to nonorthogonality in second quantization. Theory and application

Zixuan Hu, Mark A. Ratner, Tamar Seideman

Published Nov 20, 2015• 0 citations

Abstract

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

DOI: 10.48550/arxiv.1511.06467

Related papers

Nonorthogonal basis sets in quantum mechanics: Representations and second quantization

Emilio Artacho, Lorenzo Miláns del Bosch

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.

Physical Review A•Jun 1, 1991•67 citations

Second Quantization and Representation Theory

Edward M. Corson

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.

Physical Review•Nov 1, 1946•2 citations

Second Quantization as a Graded Hilbert Space Representation

Donald H. Kobe

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.

American Journal of Physics•Dec 1, 1966•24 citations

Lecture 9: Second Quantization, Fock Space, the Tight Binding Hamiltonian, Two and N Particle Operators, and the Hubbard Model

Travis S. Taylor

In this chapter, we explore the advanced formalism of second quantization, which provides a powerful framework for describing quantum systems with variable particle numbers. We begin with an overview of how operators are second quantized, introducing the essential tools of creation and annihilation operators. These operators form the foundation of Fock space, a versatile representation that accommodates the quantum states of systems with differing particle counts.

CRC Press eBooks•Nov 21, 2025•0 citations

Quantum Many-Particle Systems and Second Quantization

Hans-Peter Eckle

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.

•Jul 25, 2019•0 citations

A tensor formulation of many-electron theory in a nonorthogonal single-particle basis

Martin Head‐Gordon, Paul E. Maslen, Christopher A. White

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 Journal of Chemical Physics•Jan 8, 1998•161 citations

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

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.

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.