相关论文: Non-covalent interactions between molecular dimers…
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…
We establish, within the second quantization method, the general dipole-dipole Hamiltonian interaction of a system of $n$-level atoms. The variational energy surface of the $n$-level atoms interacting with $\ell$-mode fields and under the…
Explicitly correlated calculations of interaction energies with wave functions that include all interparticle distances have suffered so far from the lack of size-consistency resulting from the difficulty to define monomer energies…
We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…
Van der Waals interactions are ubiquitous and they play an important role for the stability of materials. Current understanding of this type of coupling is based on linear response theory, while optical nonlinearities are rarely considered…
The efficiency of optical trapping of ultracold atoms depend on the atomic dynamic dipole polarizability governing the atom-field interaction. In this article, we have calculated the real and imaginary parts of the dynamic dipole…
Mutual Coulomb interactions between electrons lead to a plethora of interesting physical and chemical effects, especially if those interactions involve many fluctuating electrons over large spatial scales. Here, we identify and study in…
The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defect level remains mostly at the empirical level, and the…
We explore theoretically the modifications to the interactions between charged surfaces across an ionic solution caused by the presence of dielectric polymers. Although the chains are neutral, the polymer physics and the electrostatics are…
The van der Waals interaction between two ground-state atoms is calculated for two electrically or magnetically polarizable particles embedded in a dispersive magneto-dielectric medium. Unlike previous calculations which infer the atom-atom…
The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many more. Quantum diffusion Monte Carlo (DMC) and coupled cluster…
We investigate electric-field effects in dilute electrolytes with nonlinear polarization. As a first example of such systems, we add a dipolar component with a relatively large dipole moment $\mu_0$ to an aqueous electrolyte. As a second…
Phase-modulated non-linear spectroscopy with higher harmonic demodulation has recently been suggested to provide information on many-body excitations. In the present work we theoretically investigate the application of this method to infer…
We propose a physically motivated decomposition of DFT 3-body nonadditive interaction energies into the exchange and density-deformation (polarization) components. The exchange component represents the effect of the Pauli exclusion in the…
Infrared spectroscopy (IR) and quantum chemistry calculations, based on density functional theory (DFT) were used to study the structure and the molecular interactions in the nematic (N) and twist-bend (NTB) phases of thioether-linked…
The fully retarded dispersion interaction between an atom and a cluster or between two clusters is calculated. Results obtained with two different methods are compared. One is to consider a cluster as a collection of many atoms and evaluate…
Molecular dipole moments of analytic density-functional theory are investigated. The effect of element-dependent exchange potentials on these moments are examined by comparison with conventional quantum-chemical methods and experiment for…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
We theoretically study the polarizability and the interactions of neutral complexes consisting of a semi-flexible polyelectrolyte adsorbed onto an oppositely charged spherical colloid. In the systems we studied, the bending energy of the…
The ability to tune the microstructures formed by block copolymers using accessible physical approaches provides control for practical material applications. A common strategy involves the addition of homopolymers, which can induce…