Related papers: Local Molecular Dynamics with Coulombic Interactio…
We investigate quantum electrodynamic effects under the influence of an external, time-dependent electromagnetic field, which mediates dynamic modifications of the radiative corrections. Specifically, we consider the quantum electrodynamic…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
The most successful and popular machine learning models of atomic-scale properties derive their transferability from a locality ansatz. The properties of a large molecule or a bulk material are written as a sum over contributions that…
A dynamical generalisation of the nonlocal coherent-potential approximation is derived based upon the functional integral approach to the interacting electron problem. The free energy is proven to be variational with respect to the…
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…
Biomolecular force fields have been traditionally derived based on a mixture of reference quantum chemistry data and experimental information obtained on small fragments. However, the possibility to run extensive molecular dynamics…
Laser cooled ions trapped in a linear Paul trap are long-standing ideal candidates for realizing quantum simulation, especially of many-body systems. The properties that contribute to this also provide the opportunity to demonstrate…
We investigate the role of the Coulomb interaction in strong field processes. We find that the Coulomb field of the ion makes its presence known even in highly intense laser fields, in contrast to the assumptions of the strong field…
We study the relation between quantum pumping of charge and the work exchanged with the driving potentials in a strongly interacting ac-driven quantum dot. We work in the large-interaction limit and in the adiabatic pumping regime, and we…
The effect of a Coulombic coupling on the dynamics of a quantum dot hybridized to leads is determined. The calculation treats the interaction between charge fluctuations on the dot and the dynamically generated image charge in the leads. A…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Using the collective variables theory, we study the effect of competition between Coulomb and dispersion forces on the gas-liquid phase behaviour of a model ionic fluid, i.e. a charge-asymmetric primitive model with additional short-range…
Nonlinear Maxwell equations are written up to the third-power deviations from a constant-field background, valid within any local nonlinear electrodynamics including QED with a Euler-Heisenberg (EH) effective Lagrangian. The linear electric…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…
An algorithm for fast calculation of the Coulombic forces and energies of point particles with free boundary conditions is proposed. Its calculation time scales as N log N for N particles. This novel method has lower crossover point with…
The properties of hydrogen at warm dense matter (WDM) conditions are of high importance for the understanding of astrophysical objects and technological applications such as inertial confinement fusion. In this work, we present extensive…
In this note, we show that the Local Molecular Field theory of Weeks et. al. can be re-derived as an extremum problem for an approximate Helmholtz free energy. Using the resulting free energy as a classical, fluid density functional yields…
We test the Coulomb exchange and correlation energy density functionals of electron systems for atomic nuclei in the local density approximation (LDA) and the generalized gradient approximation (GGA). For the exchange Coulomb energies, it…