Related papers: A quantum-mechanical perspective on linear respons…
We theoretically study the coherent nonlinear response of electrons confined in semiconductor quantum wells under the effect of an electromagnetic radiation close to resonance with an intersubband transition. Our approach is based on the…
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
We consider the homogenization of a model of reactive flows through periodic porous media involving a single solute which can be absorbed and desorbed on the pore boundaries. This is a system of two convection-diffusion equations, one in…
On the base of the quantum kinetic equation for density matrix in plasma at the stimulated bremsstrahlung of electrons on ions, the nonlinear absorption rate for high-intensity shortwave radiation in plasma has been obtained within…
We give a mathematical framework to describe the evolution of an open quantum systems subjected to finitely many interactions with classical apparatuses. The systems in question may be composed of distinct, spatially separated subsystems…
The real and imaginary parts of the susceptibility are fundamentally associated with the molecular dispersion and absorption, respectively. Measurement of the molecular dispersion has given insight into underlying molecular dynamics such as…
We present a quantum mechanical theory of optically induced dynamic nuclear polarization applicable to quantum dots and other interacting spin systems. The exact steady state of the optically driven coupled electron-nuclear system is…
The morphometric approach is a powerful ansatz for decomposing the chemical potential for a complex solute into purely geometrical terms. This method has proven accuracy in hard spheres, presenting an alternative to comparatively expensive…
In many biological processes highly charged biomolecules are adsorbed into oppositely charged surfaces of macroions and membranes. They form strongly correlated structures close to the surface which can not be explained by the conventional…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
The effective electrostatic interaction between a pair of colloids, both of them located close to each other at an electrolyte interface, is studied by employing the full, nonlinear Poisson-Boltzmann (PB) theory within classical density…
Many drug delivery systems suffer from undesirable interactions with the host immune system. It has been experimentally established that covalent attachment (irreversible adsorption) of suitable macromolecules to the surface of the drug…
A wide range of electrochemical reactions of practical importance occur at the interface between a semiconductor and an electrolyte. We present an embedded density-functional theory method using the recently released self-consistent…
We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
The practical description of disordered chemical reactions, where reactions involve multiple species at multiple sites, is presently challenge using correlated electronic structure methods. Here we describe the gradient theory of…
In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic…
We study a quantum theory based on two assumptions: In the intrinsic frame of reference of an isolated, macroscopic system, (i) the system has no global motion and is not entangled with any other system, (ii) time evolution of statevectors…
This chapter deals with various aspects related to the adsorption of long chain-like macromolecules (polymers) onto solid surfaces. Physical aspects of the adsorption mechanism are elaborated mainly at thermodynamical equilibrium. The basic…