Related papers: Incorporating Coulomb interactions with fixed char…
Methodologies for training machine learning potentials (MLPs) to quantum-mechanical simulation data have recently seen tremendous progress. Experimental data has a very different character than simulated data, and most MLP training…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
Using {\it ab initio} approaches for extended Hubbard interactions coupled to phonons, we reveal that the intersite Coulomb interaction plays important roles in determining various distinctive phases of the paradigmatic charge ordered…
We have used the locally self-consistent Green's function (LSGF) method in supercell calculations to establish the distribution of the net charges assigned to the atomic spheres of the alloy components in metallic alloys with different…
Extracting consistent statistics between relevant free-energy minima of a molecular system is essential for physics, chemistry and biology. Molecular dynamics (MD) simulations can aid in this task but are computationally expensive,…
The competition between long-range and short-range interactions among holes moving in an antiferromagnet (AF), is studied within a model derived from the spin density wave picture of layered transition metal oxides. A novel numerical…
Theoretical studies on charge ordering phenomena in quarter-filled molecular (organic) conductors are reviewed. Extended Hubbard models including not only the on-site but also the inter-site Coulomb repulsion are constructed in a…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
We present a unified framework for studying Coulomb interactions in arbitrary environments using macroscopic quantum electrodynamics on the basis of the electromagnetic Green's function. Our theory can be used to derive the Coulomb…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
We obtain and analyze the effect of electron-electron Coulomb interaction on the time dependent current flowing through a mesoscopic system connected to biased semi-infinite leads. We assume the contact is gradually switched on in time and…
We theoretically investigate the effect of inter-molecular Coulomb interactions on transport through molecular monolayers (or other devices based on a large number of nanoscale conductors connected in parallel). Due to the interactions, the…
The persistent current in three-dimensional mesoscopic rings is investigated numerically. The model is tight-binding one with random site-energies and interaction between electrons. The Hartree-Fock approximation is adopted for the…
Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…
We consider the system of particles with equal charges and nearest neighbour Coulomb interaction on the interval. We study local properties of this system, in particular the distribution of distances between neighbouring charges. For zero…
Many rotational invariants for crystal structure representations have been used to describe the structure-property relationship by machine learning. The machine learning interatomic potential (MLIP) is one of the applications of rotational…
We study the effect of chargeable monomers on the conformation of dendrimers of low generation by computer simulations, employing bare Coulomb interactions. The presence of the latter leads to an increase in size of the dendrimer due to a…
The treatment of electronic correlations in open-shell systems is among the most challenging problems of condensed matter theory. Current approximations are only partly successful. Ligand field multiplet theory (LFMT) has been widely…
The free energy of ion solvation can be decomposed into enthalpic and entropic contributions. This helps to understand the connection between the dielectric properties and the underlying forces. We present a simple linear-response model of…
Understanding ion adsorption at electrified metal-electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, we systematically investigate the free energy profiles of Na$^+$, Cl$^-$, and F$^-$ ions at the…