Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:1407.6115

Critique of optical transition theories based on projection and population criteria

Nam Lyong Kang

Published Jul 23, 2014• 0 citations
arXivHTMLPDF

Abstract

Some many-body theories of optical transitions in solids were examined from projection and population criteria. The results showed that state-independent projection methods cannot be applied to electron systems with non-uniform energy spectra. Moreover, neglecting some important terms in a second-order approximation leads to invalidation of the population criterion. In addition, a valid theory satisfying these two criteria can be obtained using a proper state-dependent projection operator and Kang-Choi reduction identity, and the result can be interpreted using a diagram, which can model the quantum dynamics of electron in solids.

DOI
10.48550/arxiv.1407.6115

Related papers

Developments in many-body theory of quantum transport and spectroscopy with non-equilibrium Green's functions and time-dependent density functional theory

Anna-Maija Uimonen

The problem of quantum dynamics in open systems has gained attention in recent decades and not the least due to the advances made in quantum transport in molecular systems. The main motivation behind quantum transport and molecular electronics is the futuristic goal to be able at some point to replace, or to complement, the silicon-based technology and to make the electronic devices faster. On a fundamental level, one has to deal with time-dependent processes where electron-electron or electron- phonon interactions are of great importance, and they can cause profound quantitative and qualitative changes on the physical and dynamical properties of electronic systems compared to the non-interacting case. Most of the studies of quantum transport have been focused on the steady-state description while neglecting the short-time dynamics. However, the dynamical effects are of great importance since fast- switching processes play a pivotal role in the operation of future devices. We studied the problem of time-dependent electron transport through the Anderson impurity model by using many-body perturbation theory (MBPT) together with Keldysh Green’s functions as well as with time-dependent density functional theory (TDDFT). These methods were compared with numerically exact time-dependent density-matrix renormalization group (tDMRG) method. We found that the many-body perturbation theory results beyond Hartree-Fock approximation were in close agreement with tDMRG results. In addition we studied the possibility of multistablity in the density and current of an interacting nanoscale junction as well as how to reversibly switch between the multiple solutions in time domain. An accurate theoretical treatment of electron correlation even in as simple model as an interacting electron gas at metallic densities still continues to be a challenge; especially description of features in the photoemission spectra due to electron correlations provides a theoretical challenge. The many-body perturbation theory yields a systematic way to study electron-electron (electron-phonon) correlations in various systems. One of the widely used approximations in MBPT is the GW approximation in which the bare interaction line is replaced with screened interaction line in the first order exchange diagram. The GW approximation gives good estimates for the band gap values close to experimental ones but especially the self-consistent GW approximation has a number of deficiencies like washing out of plasmon features and overestimation of bandwidths compared to experiment. One way to improve GW calculations is to include vertex corrections. Unfortunately, the straightforward inclusion of vertex corrections yields negative spectra in some frequency regions. We developed a diagrammatic approach to construct self-energy approximations with positive spectral properties. Our approach consists of expressing a self-energy of response diagram as a product of half-diagrams after which a minimal set of additional diagrams is identified to construct a perfect square. We applied this method to study vertex corrections in a homogeneous electron gas. In addition we analyzed the diagrammatic content of photocurrent with density functional theory. The expression for the photocurrent was obtained as an integral over the Kohn-Sham spectral function renormalized by effective potentials that depend on the exchange correlation kernel of current density functional theory. The expression for the photocurrent gives us the angular dependence of the photocurrent but it does not provide a direct access to the kinetic energy distribution of the photoelectrons.

•Jan 1, 2015•2 citations

General aspects of semiconductor optics

M. Kira, S. W. Koch

The optically generated excitations in semiconductors constitute a genuine many-body system. To describe its quantum-optical features, we have to expand significantly the theoretical models used so far. However, the important insights of Chapters 16–23 are already presented in a form in which most of them can directly be used and generalized to analyze central properties of the optical excitations in solids. As for atoms, the optical transitions in semiconductors are induced via dipole interaction between photons and electrons. We can thus efficiently construct a systematic quantum-optical theory for semiconductors by following the cluster-expansion approach. One of the main differences from atoms is that the electronic excitations in semiconductors form a strongly interacting many-body system. Thus, we must systematically treat the arising Coulomb-induced hierarchy problem together with the quantum-optical one. Moreover, the coupling of electrons to lattice vibrations, i.e., the phonons, produces yet another hierarchy problem. In addition, in solid-state spectroscopy one often uses multimode light fields such that one cannot rely on the single-mode simplifications to study semiconductor quantum optics. As shown in Chapter 15, the Coulomb-, phonon-, and photon-induced hierarchy problems have formally an identical structure. Thus, we start the analysis by investigating how semiconductor quantum optics emerges from the dynamics of correlated clusters. We first focus on the basic properties of the optical transitions in the classical regime. This means investigating the fundamental optical phenomena resulting from the singlets. The full singlet–doublet approach is presented in Chapters 28–30.

Cambridge University Press eBooks•Nov 17, 2011•0 citations

Coherent potential approximation and projection operators for interacting electrons

Y. Kakehashi, Peter Fulde

A theory of the single-particle excitation spectrum is presented on the basis of the projection operator method combined with the many-body coherent-potential approximation (CPA). The theory describes the dynamics of the excitations by means of an energy-dependent Liouville operator accompanied by a coherent potential which is determined by the self-consistent CPA condition. It is shown that the present theory is essentially equivalent to the dynamical CPA and the dynamical mean-field theory. The Hubbard III approximation and the modified perturbation theory are rederived from the theory. A renormalized perturbation scheme for the Green function is developed on the basis of a general formula for the memory function. It interpolates between the weak- and strong-Coulomb interaction limits, and yields the metal-insulator transition for half-filled bands. Numerical calculations have been performed for the Gutzwiller-Hubbard model on a hypercubic lattice in infinite dimensions. The results show that the theory describes quantitatively the quasiparticle weight vs Coulomb interaction curve, yielding a reasonable critical Coulomb interaction for the metal-insulator transition. It produces the overall features of the excitation spectra and the momentum distributions for various Coulomb interaction strengths.

Physical Review B•Jan 6, 2004•40 citations

Derivation of second-order nonlinear optical conductivity by the projection-diagram method

Nam Lyong Kang, Sang Don Choi

A projection-diagram method is introduced for optical conductivity with lineshape functions, which takes into account the population criterion that the electron and phonon distribution functions are multiplicatively combined along with the energy conservation factors for proper interpretation of emission and absorption of phonons and photons in all the processes of electron transitions. It is further shown that the second order nonlinear optical conductivity of the system of electrons interacting with phonons, obtained using this method, is identical with that derived by using the state dependent projectors and the KC reduction identities [J. Phys. A: Math. Theor. 43, 165203 (2010)]. We expect that this method can reduce the amount of many-body calculation and can be of help in providing physical intuition into solid state quantum dynamics and representing perturbation expressions for such systems.

AIP Advances•Feb 29, 2012•6 citations

Projection Operators Technique in the Theory of Open Quantum Systems

Vitalii Semin, Francesco Petruccione

In this work we study various aspects of the projection operators technique and application of projection operators to description of open quantum systems.

EPJ Web of Conferences•Jan 1, 2015•2 citations

Wavefunction methods in electronic-structure theory of solids

Peter Fulde

The electronic-structure theory of solids is presently dominated by density-functional methods which avoid calculations of the many-body wavefunction, and instead compute directly properties of the ground state. We argue that methods which determine the many-electron wavefunctions should receive particular attention in the future. A survey is given of our present knowledge of how to calculate these wavefunctions for a solid. The accuracy we envisage compares with the one obtainable for small molecules when applying quantum-chemical methods.

Advances In Physics•May 1, 2002•52 citations
Some many-body theories of optical transitions in solids were examined from projection and population criteria. The results showed that state-independent projection methods cannot be applied to electron systems with non-uniform energy spectra. Moreover, neglecting some important terms in a second-order approximation leads to invalidation of the population criterion. In addition, a valid theory satisfying these two criteria can be obtained using a proper state-dependent projection operator and Kang-Choi reduction identity, and the result can be interpreted using a diagram, which can model the quantum dynamics of electron in solids.
The problem of quantum dynamics in open systems has gained attention in recent decades and not the least due to the advances made in quantum transport in molecular systems. The main motivation behind quantum transport and molecular electronics is the futuristic goal to be able at some point to replace, or to complement, the silicon-based technology and to make the electronic devices faster. On a fundamental level, one has to deal with time-dependent processes where electron-electron or electron- phonon interactions are of great importance, and they can cause profound quantitative and qualitative changes on the physical and dynamical properties of electronic systems compared to the non-interacting case. Most of the studies of quantum transport have been focused on the steady-state description while neglecting the short-time dynamics. However, the dynamical effects are of great importance since fast- switching processes play a pivotal role in the operation of future devices. We studied the problem of time-dependent electron transport through the Anderson impurity model by using many-body perturbation theory (MBPT) together with Keldysh Green’s functions as well as with time-dependent density functional theory (TDDFT). These methods were compared with numerically exact time-dependent density-matrix renormalization group (tDMRG) method. We found that the many-body perturbation theory results beyond Hartree-Fock approximation were in close agreement with tDMRG results. In addition we studied the possibility of multistablity in the density and current of an interacting nanoscale junction as well as how to reversibly switch between the multiple solutions in time domain. An accurate theoretical treatment of electron correlation even in as simple model as an interacting electron gas at metallic densities still continues to be a challenge; especially description of features in the photoemission spectra due to electron correlations provides a theoretical challenge. The many-body perturbation theory yields a systematic way to study electron-electron (electron-phonon) correlations in various systems. One of the widely used approximations in MBPT is the GW approximation in which the bare interaction line is replaced with screened interaction line in the first order exchange diagram. The GW approximation gives good estimates for the band gap values close to experimental ones but especially the self-consistent GW approximation has a number of deficiencies like washing out of plasmon features and overestimation of bandwidths compared to experiment. One way to improve GW calculations is to include vertex corrections. Unfortunately, the straightforward inclusion of vertex corrections yields negative spectra in some frequency regions. We developed a diagrammatic approach to construct self-energy approximations with positive spectral properties. Our approach consists of expressing a self-energy of response diagram as a product of half-diagrams after which a minimal set of additional diagrams is identified to construct a perfect square. We applied this method to study vertex corrections in a homogeneous electron gas. In addition we analyzed the diagrammatic content of photocurrent with density functional theory. The expression for the photocurrent was obtained as an integral over the Kohn-Sham spectral function renormalized by effective potentials that depend on the exchange correlation kernel of current density functional theory. The expression for the photocurrent gives us the angular dependence of the photocurrent but it does not provide a direct access to the kinetic energy distribution of the photoelectrons.
The optically generated excitations in semiconductors constitute a genuine many-body system. To describe its quantum-optical features, we have to expand significantly the theoretical models used so far. However, the important insights of Chapters 16–23 are already presented in a form in which most of them can directly be used and generalized to analyze central properties of the optical excitations in solids. As for atoms, the optical transitions in semiconductors are induced via dipole interaction between photons and electrons. We can thus efficiently construct a systematic quantum-optical theory for semiconductors by following the cluster-expansion approach. One of the main differences from atoms is that the electronic excitations in semiconductors form a strongly interacting many-body system. Thus, we must systematically treat the arising Coulomb-induced hierarchy problem together with the quantum-optical one. Moreover, the coupling of electrons to lattice vibrations, i.e., the phonons, produces yet another hierarchy problem. In addition, in solid-state spectroscopy one often uses multimode light fields such that one cannot rely on the single-mode simplifications to study semiconductor quantum optics. As shown in Chapter 15, the Coulomb-, phonon-, and photon-induced hierarchy problems have formally an identical structure. Thus, we start the analysis by investigating how semiconductor quantum optics emerges from the dynamics of correlated clusters. We first focus on the basic properties of the optical transitions in the classical regime. This means investigating the fundamental optical phenomena resulting from the singlets. The full singlet–doublet approach is presented in Chapters 28–30.
A theory of the single-particle excitation spectrum is presented on the basis of the projection operator method combined with the many-body coherent-potential approximation (CPA). The theory describes the dynamics of the excitations by means of an energy-dependent Liouville operator accompanied by a coherent potential which is determined by the self-consistent CPA condition. It is shown that the present theory is essentially equivalent to the dynamical CPA and the dynamical mean-field theory. The Hubbard III approximation and the modified perturbation theory are rederived from the theory. A renormalized perturbation scheme for the Green function is developed on the basis of a general formula for the memory function. It interpolates between the weak- and strong-Coulomb interaction limits, and yields the metal-insulator transition for half-filled bands. Numerical calculations have been performed for the Gutzwiller-Hubbard model on a hypercubic lattice in infinite dimensions. The results show that the theory describes quantitatively the quasiparticle weight vs Coulomb interaction curve, yielding a reasonable critical Coulomb interaction for the metal-insulator transition. It produces the overall features of the excitation spectra and the momentum distributions for various Coulomb interaction strengths.
A projection-diagram method is introduced for optical conductivity with lineshape functions, which takes into account the population criterion that the electron and phonon distribution functions are multiplicatively combined along with the energy conservation factors for proper interpretation of emission and absorption of phonons and photons in all the processes of electron transitions. It is further shown that the second order nonlinear optical conductivity of the system of electrons interacting with phonons, obtained using this method, is identical with that derived by using the state dependent projectors and the KC reduction identities [J. Phys. A: Math. Theor. 43, 165203 (2010)]. We expect that this method can reduce the amount of many-body calculation and can be of help in providing physical intuition into solid state quantum dynamics and representing perturbation expressions for such systems.
The electronic-structure theory of solids is presently dominated by density-functional methods which avoid calculations of the many-body wavefunction, and instead compute directly properties of the ground state. We argue that methods which determine the many-electron wavefunctions should receive particular attention in the future. A survey is given of our present knowledge of how to calculate these wavefunctions for a solid. The accuracy we envisage compares with the one obtainable for small molecules when applying quantum-chemical methods.