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Boundary element methods (BEM) are used for forward computation of bioelectromagnetic fields in multi-compartment volume conductor models. Most BEM approaches assume that each compartment is in contact with at most one external compartment.…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response…
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
Atom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However, since they do not correspond to physical observables, there…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
Dipolar interactions govern the structure and dynamics of many soft-matter systems, from molecular to colloids assemblies. When dipole moments are induced by an external field, mutual interactions lead to a many-body magnetization response…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
Modern machine learning (ML) models of chemical and materials systems with billions of parameters require vast training datasets and considerable computational efforts. Lightweight kernel or decision tree based methods, however, can be…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar force fields have demonstrated their…
Point polarizable molecules at fixed spatial positions have solvable electrostatic properties in classical approximation, the most familiar being the Clausius-Mossotti (CM) formula. This paper generalizes the model and imagines various…
The observation of electric dipole moments (EDMs) in atomic systems due to parity and time-reversal violating (P,T-odd) interactions can probe new physics beyond the standard model and also provide insights into the matter-antimatter…
We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…
We derive a mathematical model for the motion of several insulating rigid bodies through an electrically conducting fluid. Starting from a universal model describing this phenomenon in generality, we elaborate (simplifying) physical…
We present a general scheme to approach the space - time evolution of deformations, currents, and the electric field in charge density waves related to appearance of intrinsic topological defects: dislocations, their loops or pairs, and…
The reformulated coupled-cluster method (CCM), in which average many-body potentials are introduced, provides a useful framework to organize numerous terms appearing in CCM equations, which enables us to clarify the structure of the CCM…
The Standard Model (SM) is the best description of fundamental particles and their interactions we have to date. From this theory, all phenomena in the macroscopic world (except for gravity) can be explained, and it has successfully…
$\Delta$-Machine Learning ($\Delta$-ML) has been shown to effectively and efficiently bring a low-level ML potential energy surface to CCSD(T) quality. Here we propose extending this approach to general force fields, which implicitly or…
Fundamental properties of the multicomponent diffuse-interface model (DIM), such as the maximum entropy principle and conservation laws, are used to explore the basic interfacial dynamics and phase transitions in fluids. Flat interfaces…