The recently developed exact factorization approach condenses all electronic effects on the nuclear subsystem into scalar and vector potentials that appear in an effective time dependent Schrödinger equation. Starting from this equation, we derive subsystem Ehrenfest identities characterizing the energy, momentum, and angular momentum transfer between electrons and nuclei. An effective electromagnetic force operator induced by the electromagnetic field corresponding to the effective scalar and vector potentials appears in all three identities. The effective magnetic field has two components that can be identified with the Berry curvature calculated with (a) different Cartesian coordinates of the same nucleus and (b) arbitrary Cartesian coordinates of two different nuclei. (a) has a classical interpretation as the induced magnetic field felt by the nucleus, while (b) has no classical analog. Subsystem Ehrenfest identities are ideally suited for quantifying energy transfer in electron-phonon systems. With two explicit examples we demonstrate the usefulness of the new identities.
The recently developed exact factorization approach condenses all electronic effects on the nuclear subsystem into scalar and vector potentials that appear in an effective time dependent Schrödinger equation. Starting from this equation, we derive subsystem Ehrenfest identities characterizing the energy, momentum, and angular momentum transfer between electrons and nuclei. An effective electromagnetic force operator induced by the electromagnetic field corresponding to the effective scalar and vector potentials appears in all three identities. The effective magnetic field has two components that can be identified with the Berry curvature calculated with (a) different Cartesian coordinates of the same nucleus and (b) arbitrary Cartesian coordinates of two different nuclei. (a) has a classical interpretation as the induced magnetic field felt by the nucleus, while (b) has no classical analog. Subsystem Ehrenfest identities are ideally suited for quantifying energy transfer in electron-phonon systems. With two explicit examples we demonstrate the usefulness of the new identities.
The Exact Factorization (EF) theory aims at the separation of the nuclear and electronic degrees of freedom in the many-body (MB) quantum mechanical problem. Being formally equivalent to the solution of the MB Schrödinger equation, EF sets up a strategy for the construction of efficient approximations in the theory of the correlated electronic-nuclear motion. Here we extend the EF formalism to incorporate the case of a system under the action of an electromagnetic field. An important interplay between the physical magnetic and the Berry-curvature fields is revealed and discussed within the fully non-adiabatic theory. In particular, it is a known property of the Born-Oppenheimer approximation that, for a neutral atom in a uniform magnetic field, the latter is compensated by the Berry-curvature field in the nuclear equation of motion (\citet{Yin-92}). From an intuitive argument that the atom must not be deflected by the Lorentz force from a straight line trajectory, it has been conjectured that the same compensation should occur within the EF theory as well. We give a rigorous proof of this property.
This paper develops a general method to construct Ehrenfest-like relations for Lagrangian field theories when an external, coordinate-dependent scalar potential is applied. To do so, we derive continuity equations in which the spatial and temporal derivatives of the potential can be interpreted as a source of field momentum and field energy, respectively. For a non-relativistic Schrödinger field theory, these continuity equations yield Ehrenfest's theorem for energy, linear momentum, and angular momentum. We then derive a relativistic counterpart for these relations using complex Klein-Gordon fields coupled with an electric potential.
Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density nU(r), a conditional probability density depending parametrically on the phonon normal mode amplitudes $U={{U}_{\mathbf{q}\ensuremath{\lambda}}}$, is coupled to the nuclear Schr\"odinger equation of the exact factorization method. The phonon modes are defined from the harmonic expansion of the nuclear Schr\"odinger equation. A nonzero Berry curvature on nuclear configuration space affects the phonon modes, showing that the potential energy surface alone is generally not sufficient to define the phonons. An orbital-dependent functional approximation for the nonadiabatic exchange-correlation energy reproduces the leading-order nonadiabatic electron-phonon-induced band structure renormalization in the Fr\"ohlich model.
Physical processes are usually described using four-dimensional vector quantities - coordinate vector, momentum vector, current vector. But at the fundamental level they are characterized by spinors - coordinate spinors, momentum spinors, spinor wave functions. The propagation of fields and their interaction takes place at the spinor level, and since each spinor uniquely corresponds to a certain vector, the results of physical processes appear before us in vector form. For example, the relativistic Schrödinger equation and the Dirac equation are formulated by means of coordinate vectors, momentum vectors and quantum operators corresponding to them. In the Dirac equation a step forward is taken and the wave function is a spinor with complex components, but still coordinates and momentum are vectors. For a closed description of nature using only spinor quantities, it is necessary to have an equation similar to the Dirac equation in which momentum, coordinates and operators are spinors. It is such an equation that is presented in this paper. Using the example of the interaction between an electron and an electromagnetic field, we can see that the spinor equation contains more detailed information about the interaction than the vector equations. This is not new for quantum mechanics, since it describes interactions using complex wave functions, which cannot be observed directly, and only when measured goes to probabilities in the form of squares of the moduli of the wave functions. In the same way spinor quantities are not observable, but they completely determine observable vectors. In Section 2 of the paper, we analyze the quadratic form for an arbitrary four-component complex vector based on Pauli matrices. The form is invariant with respect to Lorentz transformations including any rotations and boosts. The invariance of the form allows us to construct on its basis an equation for a free particle combining the properties of the relativistic wave equation and the Dirac equation. For an electron in the presence of an electromagnetic potential it is shown that taking into account the commutation relations between the momentum and coordinate components allows us to obtain from this equation the known results describing the interactions of the electron spin with the electric and magnetic field. In the presence of a potential the momentum components cease to commute with each other. To neutralize this effect, the Schrödinger equation is supplemented by several equations with mixed partial derivatives on coordinates. In section 3 of the paper this quadratic form is expressed through momentum spinors, which makes it possible to obtain an equation for the spinor wave function in spinor coordinate space by replacing the momentum spinor components by partial derivative operators on the corresponding coordinate spinor component. Section 4 presents a modification of the theory of the path integral, which consists in considering the path integral in the spinor coordinate space. The Lagrangian densities for the scalar field and for the electron field, along with their corresponding propagators, are presented. An equation of motion for the electron is proposed that is relativistically invariant, in contrast to the Dirac equation, which lacks this invariance. This novel equation permitted the construction of an actually invariant procedure for the second quantization of the fermion field in spinor coordinate space. Furthermore, it is demonstrated that the field operators are a combination of plane waves in spinor or vector space, with the coefficients of which being pseudospinors or pseudovectors. Each of these pseudovectors or pseudospinors corresponds to one of the particles presented in the theory of electrodynamics. Furthermore, each plane wave possesses an additional coefficient in the form of a creation or annihilation operator. In vector space, these operators commute, whereas in spinor space they anticommutate. The paper presents the spinor and vector representations of the field operators in explicit form, comprising sets of 16 pseudospinors or 4 pseudovectors corresponding to particles represented in electrodynamics. An explicit form of the symmetric traceless tensor with spin two, zero mass and two polarizations is presented, which can serve as a model of the graviton. The results obtained may prompt changes in some aspects of the construction of Feynman diagrams. Among other things, it presents a purely mathematical derivation of Maxwell's inhomogeneous equations without reference to empirical data on the action of electric current, which is usually referred to when deriving equations. Section 4 presents Einstein's inhomogeneous equation, which features the Riemann tensor rather than the Ricci tensor, with the energy-momentum tensor having four indices rather than two.
Physical processes are usually described using four-dimensional vector quantities - coordinate vector, momentum vector, current vector. But at the fundamental level they are characterized by coordinate and momentum spinors. The propagation of fields and their interaction takes place at the spinor level, and since each spinor uniquely corresponds to a certain vector, the results of physical processes appear before us in vector form. For example, the relativistic Schrödinger equation and the Dirac equation are formulated by means of coordinate vectors, momentum vectors and quantum operators corresponding to them. In the Dirac equation the wave function is a spinor with complex components, but still coordinates and momentum are vectors. For a closed description of nature using only spinor quantities, it is necessary to have an equation similar to the Dirac equation in which momentum, coordinates and operators are spinors. It is such an equation that is presented in this paper. Using the example of the interaction between an electron and an electromagnetic field, we can see that the spinor equation contains more detailed information about the interaction than the vector equations. This is not new for quantum mechanics, since it describes interactions using complex wave functions, which cannot be observed directly, and only when measured goes to probabilities in the form of squares of the moduli of the wave functions. In the same way spinor quantities are not observable, but they completely determine observable vectors. In Section 2 of the paper, we analyze the quadratic form for an arbitrary four-component complex vector based on Pauli matrices. The form is invariant with respect to Lorentz transformations including any rotations and boosts. The invariance of the form allows us to construct on its basis an equation for a free particle combining the properties of the relativistic wave equation and the Dirac equation. For an electron in the presence of an electromagnetic potential it is shown that taking into account the commutation relations between the momentum and coordinate components allows us to obtain from this equation the known results describing the interactions of the electron spin with the electric and magnetic field. In the presence of a potential the momentum components cease to commute with each other. To neutralize this effect, the Schrödinger equation is supplemented by several equations with mixed partial derivatives on coordinates. In section 3 of the paper this quadratic form is expressed through momentum spinors, which makes it possible to obtain an equation for the spinor wave function in spinor coordinate space by replacing the momentum spinor components by partial derivative operators on the corresponding coordinate spinor component. Section 4 presents a modification of the theory of the path integral, which consists in considering the path integral in the spinor coordinate space. The Lagrangian densities for the scalar field and for the electron field, along with their corresponding propagators, are presented. An equation of motion for the electron is proposed that is relativistically invariant. This novel equation permitted the construction of an actually invariant procedure for the second quantization of the fermion field in spinor coordinate space. Furthermore, it is demonstrated that the field operators are a combination of plane waves in spinor or vector space, with the coefficients of which being pseudospinors or pseudovectors. Each of these pseudovectors or pseudospinors corresponds to one of the particles presented in the theory of electrodynamics. Furthermore, each plane wave possesses an additional coefficient in the form of a creation or annihilation operator. In vector space, these operators commute, whereas in spinor space they anticommutate. The paper presents the spinor and vector representations of the field operators in explicit form, comprising sets of 16 pseudospinors or 4 pseudovectors corresponding to particles represented in electrodynamics. An explicit form of the symmetric traceless tensor with spin two, zero mass and two polarizations is presented, which can serve as a model of the graviton. The results obtained may prompt changes in some aspects of the construction of Feynman diagrams. Among other things, it presents a purely mathematical derivation of Maxwell's inhomogeneous equations without reference to empirical data on the action of electric current, which is usually referred to when deriving equations. Section 4 presents Einstein's inhomogeneous equation, which features the Riemann tensor rather than the Ricci tensor, with the energy-momentum tensor of a charged particle having four indices rather than two. In the case where a particle of matter has a charge, another Riemann tensor is added to Einstein’s equation, in addition to the usual Riemann curvature tensor, which describes the additional curvature created for a charged particle by an electromagnetic field.