相关论文: Toward transferable interatomic van der Waals inte…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
The structure and stability of atomic and molecular systems with van der Waals (vdW) bonding are often determined by the interplay between attractive dispersion interactions and repulsive interactions caused by electron confinement. Arising…
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…
We present a systematic study of interaction induced dipole electric properties of all molecular dimers in the S66 set, relying on CCSD(T)-F12b/aug-cc-pVDZ-F12 as reference level of theory. For field strengths up to $\approx$5 GV m$^{-1}$…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowing this transition polarizability is required in a number…
The van der Waals coefficients for the alkali-metal atoms from Na to Fr interacting in their ground states, are calculated using relativistic ab initio methods. The accuracy of the calculations is estimated by also evaluating atomic static…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work we demonstrate the importance of collective van…
A systematic study of the leading isotropic van der Waals coefficients for the alkali-metal atom + molecule and molecule + molecule systems is presented. Dipole moments and static and dynamic dipole polarizabilities are calculated employing…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
The modified static exchange model (MSEM) recently introduced by Ray [1] to study two-atomic collision processes at low and cold-energies, is used for detailed analysis of the long-range effects due to induced dipole-dipole van der Waals…
A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…
The van der Waals dispersion interaction between two chiral molecules in the presence of arbirary magnetoelectric media is derived using perturbation theory. To be general, the molecular polarisabilities are assumed to be of electric,…
Effective interactions between charged particles dispersed in an electrolyte are most commonly modeled using the Derjaguin-Landau-Verwey-Overbeek (DLVO) potential, where the ions in the suspension are coarse-grained out at mean-field level.…
Dispersion interactions are long-range interactions between neutral ground-state atoms or molecules, or polarizable bodies in general, due to their common interaction with the quantum electromagnetic field. They arise from the exchange of…
The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…
Predictive optical modelling of van der Waals (vdW) heterostructures is critical for meta-optics, near-field photonics and quantum technologies. At their buried interfaces, charge transfer and spatially extended screening challenge local…
We describe a many-body theory for interlayer dispersion forces between weakly disordered atomically thin crystals and numerically investigate the role of disorder for different layer-separation distances and for different densities of…