0000000000702557
AUTHOR
Michael Ruggenthaler
showing 11 related works from this author
Many-Body Quantum Dynamics from the Density
2013
We present a local control scheme to construct the external potential v that, for a given initial state, produces a prescribed time-dependent density in an interacting quantum many-body system. This numerical method is efficient and stable even for large and rapid density variations irrespective of the initial state and the interactions. It can at the same time be used to answer fundamental v-representability questions in density functional theory. In particular, in the absence of interactions, it allows us to construct the exact time-dependent Kohn-Sham potential for arbitrary initial states. We illustrate the method in a correlated one-dimensional two-electron system with different intera…
Density-potential mappings in quantum dynamics
2012
In a recent letter [Europhys. Lett. 95, 13001 (2011)] the question of whether the density of a time-dependent quantum system determines its external potential was reformulated as a fixed point problem. This idea was used to generalize the existence and uniqueness theorems underlying time-dependent density functional theory. In this work we extend this proof to allow for more general norms and provide a numerical implementation of the fixed-point iteration scheme. We focus on the one-dimensional case as it allows for a more in-depth analysis using singular Sturm-Liouville theory and at the same time provides an easy visualization of the numerical applications in space and time. We give an ex…
Time-dependent Kohn-Sham approach to quantum electrodynamics
2010
We prove a generalization of the van Leeuwen theorem towards quantum electrodynamics, providing the formal foundations of a time-dependent Kohn-Sham construction for coupled quantized matter and electromagnetic fields. Thereby we circumvent the symmetry-causality problems associated with the action-functional approach to Kohn-Sham systems. We show that the effective external four-potential and four-current of the Kohn-Sham system are uniquely defined and that the effective four-current takes a very simple form. Further we rederive the Runge-Gross theorem for quantum electrodynamics.
Domains of time-dependent density-potential mappings
2011
The key element in time-dependent density functional theory is the one-to-one correspondence between the one-particle density and the external potential. In most approaches this mapping is transformed into a certain type of Sturm-Liouville problem. Here we give conditions for existence and uniqueness of solutions and construct the weighted Sobolev space they lie in. As a result the class of v-representable densities is considerably widened with respect to previous work.
Global fixed point proof of time-dependent density-functional theory
2011
We reformulate and generalize the uniqueness and existence proofs of time-dependent density-functional theory. The central idea is to restate the fundamental one-to-one correspondence between densities and potentials as a global fixed point question for potentials on a given time-interval. We show that the unique fixed point, i.e. the unique potential generating a given density, is reached as the limiting point of an iterative procedure. The one-to-one correspondence between densities and potentials is a straightforward result provided that the response function of the divergence of the internal forces is bounded. The existence, i.e. the v-representability of a density, can be proven as wel…
Numerical construction of the density-potential mapping
2018
We demonstrate how a recently developed method Nielsen et al. [Nielsen et al., EPL 101, 33001 (2013)] allows for a comprehensive investigation of time-dependent density functionals in general, and of the exact time-dependent exchange-correlation potential in particular, by presenting the first exact results for two- and three-dimensional multi-electron systems. This method is an explicit realization of the Runge–Gross correspondence, which maps time-dependent densities to their respective potentials, and allows for the exact construction of desired density functionals. We present in detail the numerical requirements that makes this method efficient, stable and precise even for large and rap…
Engineering quantum materials with chiral optical cavities.
2021
Nature materials 20, 438 – 442 (2020). doi:10.1038/s41563-020-00801-7
Beyond the Runge–Gross Theorem
2012
The Runge–Gross theorem (Runge and Gross, Phys Rev Lett, 52:997–1000, 1984) states that for a given initial state the time-dependent density is a unique functional of the external potential. Let us elaborate a bit further on this point. Suppose we could solve the time-dependent Schrodinger equation for a given many-body system, i.e. we specify an initial state \(| \Uppsi_0 \rangle\) at \(t=t_0\) and evolve the wavefunction in time using the Hamiltonian \({\hat{H}} (t).\) Then, from the wave function, we can calculate the time-dependent density \(n (\user2{r},t).\) We can then ask the question whether exactly the same density \(n(\user2{r},t)\) can be reproduced by an external potential \(v^…
Analytic density functionals with initial-state dependence and memory
2013
We analytically construct the wave function that, for a given initial state, produces a prescribed density for a quantum ring with two non-interacting particles in a singlet state. In this case the initial state is completely determined by the initial density, the initial time-derivative of the density and a single integer that characterizes the (angular) momentum of the system. We then give an exact analytic expression for the exchange-correlation potential that relates two non-interacting systems with different initial states. This is used to demonstrate how the Kohn-Sham procedure predicts the density of a reference system without the need of solving the reference system's Schr\"odinger …
Analytic density-functionals with initial-state dependence and memory
2013
We analytically construct the wave function that, for a given initial state, produces a prescribed density for a quantum ring with two noninteracting particles in a singlet state. In this case the initial state is completely determined by the initial density, the initial time derivative of the density and a single integer that characterizes the (angular) momentum of the system. We then give an exact analytic expression for the exchange-correlation potential that relates two noninteracting systems with different initial states. This is used to demonstrate how the Kohn-Sham procedure predicts the density of a reference system without the need of solving the reference system’s Schrodinger equa…
Existence, uniqueness, and construction of the density-potential mapping in time-dependent density-functional theory
2014
In this work we review the mapping from densities to potentials in quantum mechanics, which is the basic building block of time-dependent density-functional theory and the Kohn-Sham construction. We first present detailed conditions such that a mapping from potentials to densities is defined by solving the time-dependent Schr\"odinger equation. We specifically discuss intricacies connected with the unboundedness of the Hamiltonian and derive the local-force equation. This equation is then used to set up an iterative sequence that determines a potential that generates a specified density via time propagation of an initial state. This fixed-point procedure needs the invertibility of a certain…