Embedding and locality in quantum mechanics

Alexey A. Kryukov

A mathematical framework that unifies the standard formalisms of special relativity and quantum mechanics is proposed. For this a Hilbert space H of functions of four variables x,t furnished with an additional indefinite inner product invariant under Poincaré transformations is introduced. For a class of functions in H that are well localized in the time variable, the usual formalism of nonrelativistic quantum mechanics is derived. In particular, the interference in time for these functions is suppressed; a motion in H becomes the usual Schrödinger evolution with t as a parameter. The relativistic invariance of the construction is proved. The usual theory of relativity on Minkowski space-time is shown to be “isometrically and equivariantly embedded” into H. That is, classical space-time is isometrically embedded into H, Poincaré transformations have unique extensions to isomorphisms of H, and the embedding commutes with Poincaré transformations.

Ingemar Nordin

Chen Huang, Florian Libisch, Qing Peng +1 more

We introduce a time-dependent potential-functional embedding theory (TD-PFET), in which atoms are grouped into subsystems. In TD-PFET, subsystems can be propagated by different suitable time-dependent quantum mechanical methods and their interactions can be treated in a seamless, first-principles manner. TD-PFET is formulated based on the time-dependent quantum mechanics variational principle. The action of the total quantum system is written as a functional of the time-dependent embedding potential, i.e., a potential-functional formulation. By exploiting the Runge-Gross theorem, we prove the uniqueness of the time-dependent embedding potential under the constraint that all subsystems share a common embedding potential. We derive the integral equation that such an embedding potential needs to satisfy. As proof-of-principle, we demonstrate TD-PFET for a Na4 cluster, in which each Na atom is treated as one subsystem and propagated by time-dependent Kohn-Sham density functional theory (TDDFT) using the adiabatic local density approximation (ALDA). Our results agree well with a direct TDDFT calculation on the whole Na4 cluster using ALDA. We envision that TD-PFET will ultimately be useful for studying ultrafast quantum dynamics in condensed matter, where key regions are solved by highly accurate time-dependent quantum mechanics methods, and unimportant regions are solved by faster, less accurate methods.

Satoshi Uchiyama

Travis Norsen

Chen Huang, Florian Libisch, Qing Peng +1 more

We introduce a time-dependent potential-functional embedding theory (TD-PFET), in which atoms are grouped into subsystems. In TD-PFET, subsystems can be propagated by different suitable time-dependent quantum mechanical methods and their interactions can be treated in a seamless, first-principles manner. TD-PFET is formulated based on the time-dependent quantum mechanics variational principle. The action of the total quantum system is written as a functional of the timedependent embedding potential, i.e., a potential-functional formulation. By exploiting the RungeGross theorem, we prove the uniqueness of the time-dependent embedding potential under the constraint that all subsystems share a common embedding potential. We derive the integral equation that such an embedding potential needs to satisfy. As proof-of-principle, we demonstrate TD-PFET for a Na4 cluster, in which each Na atom is treated as one subsystem and propagated by timedependent Kohn-Sham density functional theory (TDDFT) using the adiabatic local density approximation (ALDA). Our results agree well with a direct TDDFT calculation on the whole Na4 cluster using ALDA. We envision that TD-PFET will ultimately be useful for studying ultrafast quantum dynamics in condensed matter, where key regions are solved by highly accurate time-dependent quantum mechanics methods, and unimportant regions are solved by faster, less accurate methods. © 2014 AIP Publishing LLC .[ http://dx.doi.org/10.1063/1.4869538]