Related papers: Vibrational response functions for multidimensiona…
The linear thermoelectric properties of molecular junctions are theoretically studied close to room temperature within a model including electron-electron and electron-vibration interactions on the molecule. A nonequilibrium adiabatic…
Wavefunctions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
Nonlinear elastic effects play an important role in the dynamics of microelectromechanical systems (MEMS). Duffing oscillator is widely used as an archetypical model of mechanical resonators with nonlinear elastic behavior. In contrast,…
The non-radiative electron-relaxation dynamics in C$_{60}$ molecule is studied after selective initial photoexcitations. The methodology includes nonadibabtic molecular simulation combined with time-dependent density functional theory (DFT)…
The acoustic excitations of the expanded metal solutions Li-NH$_3$ have been measured by inelastic X-ray scattering as a function of the electron density by changing the Li concentration. The dielectric functions of these model metals with…
Transport in a one-dimensional symmetric device can be activated by the combination of thermal noise and a bi-harmonic drive. For the study case of an overdamped Brownian particle diffusing on a periodic one-dimensional substrate, we…
We study a system consisting of a particle adsorbed on a carbon nanotube resonator. The particle is allowed to diffuse along the resonator, in order to enable study of e.g. room temperature mass sensing devices. The system is initialized in…
Properties of the response functions for a two-dimensional quartic oscillator are studied based on the diagonalization of the Hamiltonian in a large model space. In particular, response functions corresponding to a given momentum transfer…
Analytical results on the correlation functions of strongly correlated many-body systems are rare in the literature and their importance cannot be overstated. We present determinant representations for the space-, time-, and…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
During the exothermic adsorption of molecules at solid surfaces dissipation of the released energy occurs via the excitation of electronic and phononic degrees of freedom. For metallic substrates the role of the nonadiabatic electronic…
Microscopic calculations of the electromagnetic response of medium-mass nuclei are now feasible thanks to the availability of realistic nuclear interactions with accurate saturation and spectroscopic properties, and the development of…
A many-body Green's function approach to the microscopic theory of plasmon-enhanced spectroscopy is presented within the context of localized surface-plasmon resonance spectroscopy and applied to investigate the coupling between…
The formation of the electron energy distribution function in nanosecond atmospheric nitrogen discharges is investigated by means of self-consistent solution of the chemical kinetics and the Boltzmann equation for free electrons. The…
In our previous work, we proposed a novel neuron model based on symmetric differential equations and demonstrated its potential as an efficient signal propagator. Building upon that foundation, the present study delves deeper into the…
Recent progress has been made in capturing spectral features of electronic states of double-excitation character in time-dependent density functional theory (TDDFT) through a frequency-dependent kernel. While it might appear that this…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
The response function approach is proposed to include vibrational state in calculation of level density. The calculations show rather strong dependence of level density on the relaxation times of collective state damping.