Related papers: Local Molecular Dynamics with Coulombic Interactio…
The pressure and internal energy of an ultracold plasma in a state of quasi-equilibrium are evaluated using classical molecular dynamics simulations. Coulomb collapse is avoided by modeling electron-ion interactions using an attractive…
Computer simulations of inhomogeneous soft matter systems often require accurate methods for computing the local pressure. We present a simple derivation, based on the virial relation, of two equivalent expressions for the local (atomistic)…
The thermodynamic properties of systems with long-range interactions is still an ongoing challenge, both from the point of view of theory as well as computer simulation. In this work we study a model system, a Coulomb gas confined inside a…
By employing forces that depend on the internal electronic state (or spin) of an atomic ion, the Coulomb potential energy of a strongly coupled array of ions can be modified in a spin-dependent way to mimic effective quantum spin…
Negative differential resistance - a decrease in current with increasing bias voltage - is a counter-intuitive effect that is observed in various molecular junctions. Here, we present a novel mechanism that may be responsible for such an…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…
In this work we solve thermo-hydrodynamical equations considering a two dimensional electron system in the integer quantum Hall regime, to calculate the spatial distribution of the local electron temperature. We start from the…
A method for computing the thermopower in interacting systems is proposed. This approach, which relies on Monte Carlo simulations, is illustrated first for a diatomic chain of hard-point elastically colliding particles and then in the case…
The density matrix for a system of particles interacting via the Coulomb potential is obtained in the high--temperature limit following almost entirely the original work by Kelbg. For this purpose the Bl\"och equation is solved in the first…
Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly…
An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals…
We present a new molecular-dynamics algorithm for integrating the equations of motion for a system of particles interacting with mixed continuous/impulsive forces. This method, which we call Impulsive Verlet, is constructed using operator…
We test the influence of the Coulomb interaction on the thermodynamic and cluster generation properties of a system of classical particles described by different lattice models. Numerical simulations show that the Coulomb interaction…
It was shown that tunneling current flowing through a system with Coulomb correlations leads to charge redistribution between the different localized states. Simple model consisting of two electron levels have been analyzed by means of…
In order to treat low-energy heavy-ion reactions, we make an extension of quantum molecular dynamics method. A phenomenological Pauli potential is introduced into effective interactions to approximate the nature of the Fermion many-body…
We found analytical solution for the time evolution of localized electron density in a system of two coupled single-level quantum dots (QDs) connected with continuous spectrum states in the presence of Coulomb interaction. This solution…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
The wavefunction method provides us with a useful tool to describe electron correlations in solids at the ground state. In this paper we review the recent development of the momentum-dependent local ansatz wavefunction (MLA). It is…