A non-perturbative study of the interplay between electron-phonon interaction and Coulomb interaction in undoped graphene.

In condensed-matter systems, electrons are subjected to two different interactions under certain conditions. Even if both interactions are weak, it is difficult to perform perturbative calculations due to the complexity caused by the interplay of two interactions. When one or two interactions are strong, ordinary perturbation theory may become invalid. Here we consider undoped graphene as an example and provide a non-perturbative quantum-field-theoretic analysis of the interplay of electron-phonon interaction and Coulomb interaction. We treat these two interactions on an equal footing and derive the exact Dyson-Schwinger (DS) integral equation of the full Dirac-fermion propagator. This equation depends on several complicated correlation functions and thus is difficult to handle. Fortunately, we find that these correlation functions obey a number of exact identities, which allows us to prove that the DS equation of full fermion propagator is self-closed. After solving this self-closed equation, we obtain the renormalized fermion velocity and show that its energy (momentum) dependence of renormalized fermion velocity is dominantly determined by the electron-phonon (Coulomb) interaction. In particular, the renormalized velocity exhibits a logarithmic momentum dependence and a non-monotonic energy dependence.

The generalized harmonic potential theorem in the presence of a time-varying magnetic field.

We investigate the evolution of the many-body wave function of a quantum system with time-varying effective mass, confined by a harmonic potential with time-varying frequency in the presence of a uniform time-varying magnetic field, and perturbed by a time-dependent uniform electric field. It is found that the wave function is comprised of a phase factor times the solution to the unperturbed time-dependent Schrödinger equation with the latter being translated by a time-dependent value that satisfies the classical driven equation of motion. In other words, we generalize the harmonic potential theorem to the case when the effective mass, harmonic potential, and the external uniform magnetic field with arbitrary orientation are all time-varying. The results reduce to various special cases obtained in the literature, particulary to that of the harmonic potential theorem wave function when the effective mass and frequency are both static and the external magnetic field is absent.

Hohenberg-Kohn theorems in electrostatic and uniform magnetostatic fields.

The Hohenberg-Kohn (HK) theorems of bijectivity between the external scalar potential and the gauge invariant nondegenerate ground state density, and the consequent Euler variational principle for the density, are proved for arbitrary electrostatic field and the constraint of fixed electron number. The HK theorems are generalized for spinless electrons to the added presence of an external uniform magnetostatic field by introducing the new constraint of fixed canonical orbital angular momentum. Thereby, a bijective relationship between the external scalar and vector potentials, and the gauge invariant nondegenerate ground state density and physical current density, is proved. A corresponding Euler variational principle in terms of these densities is also developed. These theorems are further generalized to electrons with spin by imposing the added constraint of fixed canonical orbital and spin angular momenta. The proofs differ from the original HK proof and explicitly account for the many-to-one relationship between the potentials and the nondegenerate ground state wave function. A Percus-Levy-Lieb constrained-search proof expanding the domain of validity to N-representable functions, and to degenerate states, again for fixed electron number and angular momentum, is also provided.

Dissipation-induced transition of a simple harmonic oscillator.

We investigate the dissipation-induced transition probabilities between any two eigenstates of a simple harmonic oscillator. Using the method developed by Yu and Sun [Phys. Rev. A 49, 592 (1994)], the general analytical expressions for the transition probabilities are obtained. The special cases: transition probabilities from the ground state to the first few excited states are then discussed in detail. Different from the previous studies in the literature where only the effect of damping was considered, it is found that the Brownian motion makes the transitions between states of different parity possible. The limitations of the applicability of our results are also discussed.

Wave function for harmonically confined electrons in time-dependent electric and magnetostatic fields.

We derive via the interaction "representation" the many-body wave function for harmonically confined electrons in the presence of a magnetostatic field and perturbed by a spatially homogeneous time-dependent electric field-the Generalized Kohn Theorem (GKT) wave function. In the absence of the harmonic confinement - the uniform electron gas - the GKT wave function reduces to the Kohn Theorem wave function. Without the magnetostatic field, the GKT wave function is the Harmonic Potential Theorem wave function. We further prove the validity of the connection between the GKT wave function derived and the system in an accelerated frame of reference. Finally, we provide examples of the application of the GKT wave function.

Wave function for time-dependent harmonically confined electrons in a time-dependent electric field.

The many-body wave function of a system of interacting particles confined by a time-dependent harmonic potential and perturbed by a time-dependent spatially homogeneous electric field is derived via the Feynman path-integral method. The wave function is comprised of a phase factor times the solution to the unperturbed time-dependent Schrödinger equation with the latter being translated by a time-dependent value that satisfies the classical driven equation of motion. The wave function reduces to that of the Harmonic Potential Theorem wave function for the case of the time-independent harmonic confining potential.

Particle number and probability density functional theory and A-representability.

In Hohenberg-Kohn density functional theory, the energy E is expressed as a unique functional of the ground state density rho(r): E = E[rho] with the internal energy component F(HK)[rho] being universal. Knowledge of the functional F(HK)[rho] by itself, however, is insufficient to obtain the energy: the particle number N is primary. By emphasizing this primacy, the energy E is written as a nonuniversal functional of N and probability density p(r): E = E[N,p]. The set of functions p(r) satisfies the constraints of normalization to unity and non-negativity, exists for each N; N = 1, ..., infinity, and defines the probability density or p-space. A particle number N and probability density p(r) functional theory is constructed. Two examples for which the exact energy functionals E[N,p] are known are provided. The concept of A-representability is introduced, by which it is meant the set of functions Psi(p) that leads to probability densities p(r) obtained as the quantum-mechanical expectation of the probability density operator, and which satisfies the above constraints. We show that the set of functions p(r) of p-space is equivalent to the A-representable probability density set. We also show via the Harriman and Gilbert constructions that the A-representable and N-representable probability density p(r) sets are equivalent.

Local effective potential theory: nonuniqueness of potential and wave function.

In local effective potential energy theories such as the Hohenberg-Kohn-Sham density functional theory (HKS-DFT) and quantal density functional theory (Q-DFT), electronic systems in their ground or excited states are mapped to model systems of noninteracting fermions with equivalent density. From these models, the equivalent total energy and ionization potential are also obtained. This paper concerns (i) the nonuniqueness of the local effective potential energy function of the model system in the mapping from a nondegenerate ground state, (ii) the nonuniqueness of the local effective potential energy function in the mapping from a nondegenerate excited state, and (iii) in the mapping to a model system in an excited state, the nonuniqueness of the model system wave function. According to nondegenerate ground state HKS-DFT, there exists only one local effective potential energy function, obtained as the functional derivative of the unique ground state energy functional, that can generate the ground state density. Since the theorems of ground state HKS-DFT cannot be generalized to nondegenerate excited states, there could exist different local potential energy functions that generate the excited state density. The constrained-search version of HKS-DFT selects one of these functions as the functional derivative of a bidensity energy functional. In this paper, the authors show via Q-DFT that there exist an infinite number of local potential energy functions that can generate both the nondegenerate ground and excited state densities of an interacting system. This is accomplished by constructing model systems in configurations different from those of the interacting system. Further, they prove that the difference between the various potential energy functions lies solely in their correlation-kinetic contributions. The component of these functions due to the Pauli exclusion principle and Coulomb repulsion remains the same. The existence of the different potential energy functions as viewed from the perspective of Q-DFT reaffirms that there can be no equivalent to the ground state HKS-DFT theorems for excited states. Additionally, the lack of such theorems for excited states is attributable to correlation-kinetic effects. Finally, they show that in the mapping to a model system in an excited state, there is a nonuniqueness of the model system wave function. Different wave functions lead to the same density, each thereby satisfying the sole requirement of reproducing the interacting system density. Examples of the nonuniqueness of the potential energy functions for the mapping from both ground and excited states and the nonuniqueness of the wave function are provided for the exactly solvable Hooke's atom. The work of others is also discussed.

Fundamental importance of the Coulomb hole sum rule to the understanding of the Colle-Salvetti wave function functional.

In this paper we consider the general form of the correlated-determinantal wave function functional of Colle and Salvetti (CS) for the He atom. The specific form employed by CS is the basis for the widely used CS correlation energy formula and the Lee-Yang-Parr correlation energy density functional of Kohn-Sham density functional theory. We show the following: (i) The key assumption of CS for the determination of this wave function functional, viz., that the resulting single-particle density matrix and the Hartree-Fock theory Dirac density matrix are the same, is equivalent to the satisfaction of the Coulomb hole sum rule for each electron position. The specific wave function functional derived by CS does not satisfy this sum rule for any electron position. (ii) Application of the theorem on the one-to-one correspondence between the Coulomb hole sum rule for each electron position and the constraint of normalization for approximate wave functions then proves that the wave function derived by CS violates charge conservation. (iii) Finally, employing the general form of the CS wave function functional, the exact satisfaction of the Coulomb hole sum rule at each electron position then leads to a wave function that is normalized. The structure of the resulting approximate Coulomb holes is reasonably accurate, reproducing both the short- and the long-range behavior of the hole for this atom. Thus, the satisfaction of the Coulomb hole sum rule by an approximate wave function is a necessary condition for constructing wave functions in which electron-electron repulsion is represented reasonably accurately.

Determination of a wave function functional.

We propose expanding the space of variations in traditional variational calculations for the energy by considering the wave function psi to be a functional of a set of functions chi:psi=psi[chi], rather than a function. A constrained search in a subspace over all functions chi such that the functional psi[chi] satisfies a sum rule or leads to a physical observable is then performed. An upper bound to the energy is subsequently obtained by variational minimization. The rigorous construction of such a constrained-search-variational wave function functional is demonstrated.

Quantal density functional theory of the hydrogen molecule.

In this paper we perform a quantal density functional theory (Q-DFT) study of the hydrogen molecule in its ground state. In common with traditional Kohn-Sham density functional theory, Q-DFT transforms the interacting system as described by Schrodinger theory, to one of noninteracting fermions--the S system--such that the equivalent density, total energy, and ionization potential are obtained. The Q-DFT description of the S system is in terms of "classical" fields and their quantal sources that are quantum-mechanical expectations of Hermitian operators taken with respect to the interacting and S system wave functions. The sources, and hence the fields, are separately representative of all the many-body effects the S system must account for, viz. electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects. The local electron-interaction potential energy of each model fermion is the work done to move it in the force of a conservative effective field that is the sum of the individual fields. The Hartree, Pauli, Coulomb, and correlation-kinetic energy components of the total energy are also expressed in virial form in terms of the corresponding fields. The highest occupied eigenvalue of the S system is the negative of the ionization potential energy. The Q-DFT analysis of the hydrogen molecule is performed employing the highly accurate correlated wave function of Kolos and Roothaan.

Quantal density functional theory of degenerate states.

The treatment of degenerate states within Kohn-Sham density functional theory is a problem of long-standing and current interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion model whereby the equivalent density and energy are obtained via the unifying physical framework of quantal density functional theory. We describe the quantal theory of both ground and excited degenerate states, and for the cases of both pure state and ensemble v-representable densities. The quantal description further provides a rigorous physical interpretation of the corresponding Kohn-Sham energy functionals of the density, ensemble density, bidensity and ensemble bidensity, and of their respective functional derivatives. We conclude with examples of the mappings within the quantal theory.