相关论文: Initial-state dependence in time-dependent density…

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…

Many recent applications of time-dependent density functional theory begin in an initially excited state, and propagate it using an adiabatic approximation for the exchange-correlation potential. This however inserts the excited-state…

We develop a self-consistent first-principle method based on the density functional theory. Physical quantities, such as the density of states, Fermi energy and electron density are obtained using a time-dependent random state method…

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…

A time-dependent current-density-functional theory for many-particle systems in interaction with arbitrary external baths is developed. We prove that, given the initial quantum state $|\Psi_0>$ and the particle-bath interaction operator,…

Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…

The key questions of uniqueness and existence in time-dependent density functional theory are usually formulated only for potentials and densities that are analytic in time. Simple examples, standard in quantum mechanics, lead however to…

A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…

Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…

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…

Time-dependent density-functional theory (TDDFT) is an extension of ground-state density-functional theory which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear…

We show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified…

The electron density $n(\rb,t)$, which is the central tool of time-dependent density functional theory, is presently considered to be derivable from a one-body time-dependent potential $V(\rb,t)$, via one-electron wave functions satisfying…

Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…

In this work we study the role of bound electrons in quantum transport. The partition-free approach by Cini is combined with time-dependent density functional theory (TDDFT) to calculate total currents and densities in interacting systems.…

We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…

By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

We review the theoretical background for obtaining both quantum defects and scattering phase shifts from time-dependent density functional theory. The quantum defect on the negative energy side of the spectrum and the phase shift on the…

We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…