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Proceedings of the National Academy of Sciences

On a classical limit for electronic degrees of freedom that satisfies the Pauli exclusion principle

Raphael David Levine

Published Feb 29, 2000• 9 citations
Publisher

Abstract

Fermions need to satisfy the Pauli exclusion principle: no two can be in the same state. This restriction is most compactly expressed in a second quantization formalism by the requirement that the creation and annihilation operators of the electrons satisfy anticommutation relations. The usual classical limit of quantum mechanics corresponds to creation and annihilation operators that satisfy commutation relations, as for a harmonic oscillator. We discuss a simple classical limit for Fermions. This limit is shown to correspond to an anharmonic oscillator, with just one bound excited state. The vibrational quantum number of this anharmonic oscillator, which is therefore limited to the range 0 to 1, is the classical analog of the quantum mechanical occupancy. This interpretation is also true for Bosons, except that they correspond to a harmonic oscillator so that the occupancy is from 0 up. The formalism is intended to be useful for simulating the behavior of highly correlated Fermionic systems, so the extension to many electron states is also discussed.

DOI
10.1073/pnas.97.5.1965

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Fermions need to satisfy the Pauli exclusion principle: no two can be in the same state. This restriction is most compactly expressed in a second quantization formalism by the requirement that the creation and annihilation operators of the electrons satisfy anticommutation relations. The usual classical limit of quantum mechanics corresponds to creation and annihilation operators that satisfy commutation relations, as for a harmonic oscillator. We discuss a simple classical limit for Fermions. This limit is shown to correspond to an anharmonic oscillator, with just one bound excited state. The vibrational quantum number of this anharmonic oscillator, which is therefore limited to the range 0 to 1, is the classical analog of the quantum mechanical occupancy. This interpretation is also true for Bosons, except that they correspond to a harmonic oscillator so that the occupancy is from 0 up. The formalism is intended to be useful for simulating the behavior of highly correlated Fermionic systems, so the extension to many electron states is also discussed.
Abstract Focusing on systems of many identical particles, Chapter 2 introduces appropriate operators to describe their properties in terms of Schwinger’s “measurement symbols.” The latter are then factorized into “creation” and “annihilation” operators, whose fundamental properties and commutation/anticommutation relations are derived in conjunction with the Pauli exclusion principle. This leads to “second quantization” with the Hamiltonian, number, linear and angular momentum operators expressed in terms of the annihilation and creation operators, as well as the occupation number representation. Finally, the concept of coherent states, as eigenstates of the annihilation operator, having minimum uncertainty, is introduced and discussed in detail.
A hypothetical exclusion principle for quantum particles is introduced that generalizes the exclusion and inclusion principles for fermions and bosons, respectively: the correlated exclusion principle. The sum-free condition for Schur numbers can be read off as a form of exclusion principle for quantum particles. Consequences of this interpretation are analysed within the framework of quantum many-body systems. A particular instance of the correlated exclusion principle can be solved explicitly yielding a sequence of quantum numbers that exhibits a fractal structure and is a relative of the Thue-Thurston sequence. The corresponding algebra of creation and annihilation operators can be identified in terms of commutation and anticommutation relations of a restricted version of the hard-core boson algebra.
The degrees of freedom studied so far have been either real or complex variables. These variables commute under multiplication, in the sense that two numbers a, b satisfy ab = ba ; commuting variables are generically called bosonic variables, or bosonic degrees of freedom. Typical of the bosonic case are the degrees of freedom for a collection of quantum mechanical particles. Interactions of fundamental particles are generally mediated by bosonic fields such as the Maxwell electromagnetic field, whereas mass is usually carried by particles that are fermions, the most familiar being the electron. Two key features distinguish fermions from bosons: Fermions obey the Pauli exclusion principle, which states that no two fermions can occupy the same quantum state. This is the reason the concept of intensity does not apply to a fermion. A high intensity electric field is a reflection of the presence of a large number of photons, which are bosons, in the same quantum state; for photons, any number of photons can be in the same quantum state. In contrast, an electron is either in a quantum state or it is not; in particular, ignoring spin, an electron exists at a point or there is no electron there. The state function of a multi-bosonic system is totally symmetric in that the exchange of any two bosonic degrees of freedom yields the same state function. In contrast, a multi-fermion system is totally anti-symmetric: the exchange of any two fermion degrees of freedom gives the same state – but with a negative sign .
Abstract We propose a new generalization of the standard (anti-)commutation relations for creation and annihilation operators of bosons and fermions. These relations preserve the usual symmetry properties of bosons and fermions. Only the standard (anti-)commutator relation involving one creation and one annihilation operator is deformed by introducing fractional coefficients, containing a positive integer parameterp. The Fock space is determined by the classical definition. The new relations are chosen in such a way that the total occupation number in the system has the maximum valuep. From the actions of creation and annihilation operators in the Fock space, a group theoretical framework is determined, and from here the correspondence with known particle statistics is established.
Second quantization in nonrelativistic quantum mechanics is given in a simplified way using eigenstates of the number operator. The field creation operator is shown to be the operator which adds a particle with a delta-function wave function to the system, while the field annihilation operator removes a particle with a delta-function wave function from the system. The field creation operator is proved to be the Hermitian conjugate of the annihilation operator. The commutation (anticommutation) relations for boson (fermion) field operators are proved from the symmetry (antisymmetry) of the many-particle wave function. The second quantized form of one- and two-particle operators is obtained from their form in wave mechanics using the definition of the field creation and annihilation operators.
Postulated by Wolfgang Pauli in 1925 to explain the electronic structure of atoms and molecules, the exclusion principle establishes an upper bound of 1 for the fermionic natural occupation numbers (ni ≤ 1), thereby allowing no more than one electron in each quantum state. This is nothing more than a necessary and sufficient condition for a 1-body reduced density matrix to be the contraction of an N-body density matrix, provided that the sum of such occupations equals the number of particles. The pure N-representability problem asks whether given natural occupation numbers can arise from an antisymmetric pure N-particle state. Recent progress on such a problem establishes a systematic approach to a set of stronger constraints on the natural occupation numbers, not implied by the exclusion principle. In fact, for a pure quantum system the natural occupations satisfy a set of linear inequalities, known as generalized Pauli constraints, of the form with . This generalization of the Pauli exclusion principle has been widely used in many-body physics to study the influence of the fermionic exchange symmetry, beyond the original Pauli principle. In this chapter we review recent applications of the generalized Pauli exclusion principle and discuss some of the open problems.