Related papers: Nonadiabatic Potential Energy Surfaces For A Molec…
A diabatic (configuration-fixed) constrained approach to calculate the potential energy surface (PES) of the nucleus is developed in the relativistic mean field model. {As an example}, the potential energy surfaces of $^{208}$Pb obtained…
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
In this work we obtain analytical expressions for the non-additivity effects in the dispersive interaction between two atoms and perfectly conducting surface of arbitrary shape in the non-retarded regime. We show that this three bodies…
The excitation of the electronic system induced by the adsorption of a hydrogen atom on the (111) surfaces of copper and silver is investigated using the time-dependent, mean-field Newns-Anderson model. Parameters for the model are obtained…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
We study the exact Time-Dependent Potential Energy Surface (TDPES) in the presence of strong non-adiabatic coupling between the electronic and nuclear motion. The concept of the TDPES emerges from the exact factorization of the full…
We present a theory for disordered interacting electrons that can describe both the Mott and the Anderson transition in the respective limits of zero disorder and zero interaction. We use it to investigate the T=0 Mott-Anderson transition…
We analytically analyse the motion of a nonrelativistic charged particle in a cylindrical single capillary. The effective potential for interaction of a charged particle with the inner surface of a capillary is derived as a sum of the…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
The surface diffusion potential landscape plays an essential role in a number of physical and chemical processes such as self-assembly and catalysis. Diffusion energy barriers can be calculated theoretically for simple systems, but there is…
When surface state electrons scatter at perturbations, such as magnetic or nonmagnetic adatoms or clusters on surfaces, an electronic resonance, localized at the adatom site, can develop below the bottom of the surface state band for both…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…
The phase diagram of the attractive Hubbard model with spatially inhomogeneous interactions is obtained using a single site dynamical mean field theory like approach. The model is characterized by three parameters: the interaction strength,…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
We have investigated the potential energy surface for neutral and charged alanine and glycine chains consisting of up to 6 amino acids. For these molecules we have calculated potential energy surfaces as a function of the Ramachandran…
We report a general macroscopic theory for the electrodynamic response of semi-infinite metals (SIMs). The theory includes the hitherto overlooked capacitive effects due to the finite spatial extension of a surface. The basic structure of…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
Presenting exact solutions for the two dimensional periodic Anderson model with finite and nonzero on-site interaction U>0, we are describing a rigorous non-Fermi liquid phase in normal phase and 2D. This new state emerges in multi-band…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
Excited state normal modes analysis is systematically applied to investigate and compare relaxation and internal conversion dynamics of a free-base porphyrin with a novel functional porphyrin derivative. We discuss strenghts and limitation…