Related papers: Shadow molecular dynamics and atomic cluster expan…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
Machine learning potentials (MLP) allow to perform large-scale molecular dynamics simulations with about the same accuracy as electronic structure calculations provided that the selected model is able to capture the relevant physics of the…
We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Depending on the system a gain in efficiency of one to two orders of…
Discrete structures play an important role in applications like program language modeling and software engineering. Current approaches to predicting complex structures typically consider autoregressive models for their tractability, with…
Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
We perform a comprehensive study of charge excitations in a bilayer electron system in the presence of the long-range Coulomb interaction (LRC). Our major point is to derive formulae of the LRC that fully respect the bilayer lattice…
Equations of cosmic dynamics for a model of the opaque Universe are derived and tested on supernovae (SNe) Ia observations. The model predicts a cyclic expansion/contraction evolution of the Universe within a limited range of scale factors.…
We perform a comprehensive study of a class of dark energy models - scalar field models where the effective potential can be described by a polynomial series - exploring their dynamical behavior using the method of flow equations that has…
We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is…
The one-electron Li-containing Coulomb systems of atomic type $(li, e)$ and molecular type $(li, li, e)$, $(li, \alpha, e)$ and $(li, p, e)$ are studied in the presence of a strong magnetic field $B \leq 10^{7}$ a.u. in the non-relativistic…
This work presents a systematic methodology for describing the transient dynamics of coarse-grained molecular systems inferred from all-atom simulated data. We suggest Langevin-type dynamics where the coarse-grained interaction potential…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
Computationally tractable and reliable, albeit approximate, methods for studying exciton transport in molecular aggregates immersed in structured bosonic environments have been actively developed. Going beyond the lowest-order (Born)…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
The diagonal Born-Oppenheimer correction (DBOC) stems from the diagonal second derivative coupling term in the adiabatic representation, and it can have an arbitrary large magnitude when a gap between neighbouring Born-Oppenheimer (BO)…
We present strong evidence for dynamical dark energy that challenges the standard $\Lambda$CDM model. Several dark energy scenarios are explored, including $\omega_0\omega_a$CDM, logarithmic, exponential, JBP, and BA parameterizations,…
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…
We derive equations for the strongly coupled system of light and dense atomic ensembles. The formalism includes an arbitrary internal level structure for the atoms and is not restricted to weak excitation of atoms by light. In the low light…