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Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Motivated by fundamental questions about the loss of phase coherence at low temperature we consider relaxation, dephasing and renormalization effects in quantum two-level systems which are coupled to a dissipative environment. We observe…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
Electrostatics in the solution phase is governed by free electrical charges such as ions, as well as by bound charges that arise when a polarizable medium responds to an applied field. In a local medium, described by a constant dielectric…
Phonon-related decoherence effects in a quantum double-well two-level subsystem coupled to a solid are studied theoretically by the example of deformation phonons. Expressions for the reduced density matrix at T=0 are derived beyond the…
We address the problem of entanglement protection against surrounding noise by a procedure suitably exploiting spatial indistinguishability of identical subsystems. To this purpose, we take two initially separated and entangled identical…
The dissociation of $\rm N_2$ and $\rm N_2^+$ has been studied by using the \emph{ab initio} Density Matrix Renormalization Group (DMRG) method. Accurate Potential Energy Surfaces (PES) have been obtained for the electronic ground states of…
By using the recently generalized version of Newton Shell Theorem [3] analytical equations are derived to calculate the electric interaction energy between two charged spheres, a small one is located within a larger one, and each sphere is…
Solvation free energy is an important quantity in Computational Chemistry with a variety of applications, especially in drug discovery and design. The accurate prediction of solvation free energies of small molecules in water is still a…
We construct a new phase-field model for the solvation of charged molecules with a variational implicit solvent. Our phase-field free-energy functional includes the surface energy, solute-solvent van der Waals dispersion energy, and…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
Environmental molecular beam experiments are used to examine water interactions with liquid methanol films at temperatures from 170 K to 190 K. We find that water molecules with 0.32 eV incident kinetic energy are efficiently trapped by the…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
Renormalization group methods are used to study the low-energy behavior of the unscreened Coulomb interaction in a one-dimensional electron system. By applying a GW approximation, a strong wavefunction renormalization is found in the model,…
The physical processes that control the partition of released magnetic energy between electrons and ions during reconnection is explored through particle-in-cell simulations and analytical techniques. We demonstrate that the development of…
Polar optical phonons are studied in the framework of the dielectric continuum approach for a prototypical quantum-dot/quantum-well (QD/QW) heterostructure, including the derivation of the electron-phonon interaction Hamiltonian and a…
A method for study of charge-transfer interactions between solute molecules and solvent based on the comparison of the ratios of spectral shifts of different electronic transitions in solute molecules in chemically inert solvent is…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
Electron-initiated chemistry with chemically relevant electron energies (10-200 eV) is at the heart of several high-energy processes and phenomena. To probe these dissociation and fragmentation reactions with femtosecond resolution requires…