Related papers: Revisiting Molecular Dissociation in Density Funct…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
Dense strongly interacting matter can exhibit regimes with spatial modulations, akin to crystalline phases. In this case particles can have a moat spectrum with minimal energy at nonzero momentum. We show that particle interferometry is a…
We study the quantum dynamics of a strongly correlated electron pair in a one-dimensional lattice, focusing on the occurrence of local dissociation/pairing mechanisms induced by a site energy defect. To this end, we simulate the time…
Understanding the intermolecular interactions and utilize these interactions to effectively control the transport behavior of single molecule is the key step from single molecule device to molecular circuits1-6. Although many single…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
It is shown that a molecule can dissociate by the energy transferred from a remote neighbor. This neighbor can be an excited neutral or ionic atom or molecule. If it is an atom, the transferred energy is, of course, electronic and in the…
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…
We present a systematic understanding of the rotational structure of a long-range (vibrationally highly-excited) diatomic molecule. For example, we show that depending on a quantum defect, the least-bound vibrational state of a diatomic…
Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analysing its peculiar features and comparing it with the response…
We investigate the dynamics of a single two-level atom, which interacts with pulses propagating in two spatial-modes (right and left) and frequency-continuum. Using Heisenberg equations of motion, we present the explicit analytical…
We consider the photodissociation of ground-state bosonic molecules trapped in an optical lattice potential into two-component fermionic atoms. The system is assumed to be described by a one-band resonantly-coupled Bose-Fermi Hubbard model.…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…
We study the Hartree model for two electrons with spin, living in the two-dimensional or three-dimensional space with Coulomb interactions and submitted to the potential induced by two nuclei of charge +1. In the limit where the nuclei move…
Coulomb dissociation is an especially simple and important reaction mechanism. Since the perturbation due to the electric field of the (target) nucleus is exactly known, firm conclusions can be drawn from such measurements. Electromagnetic…
Within the framework of quantization of the macroscopic electromagnetic field, equations of motion and an effective Hamiltonian for treating both the resonant dipole-dipole interaction between two-level atoms and the resonant atom-field…
Several dissociated and two non-dissociated adsorption structures of the phenol molecule on the Si(001)-(2 \times 1) surface are studied using density functional theory with various exchange and correlation functionals. The relaxed…
We investigate the possibility to deduce momentum space properties from time-dependent density functional calculations. Electron and ion momentum distributions after double ionization of a model Helium atom in a strong few-cycle laser pulse…
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…