Related papers: Linear Response Properties of Solvated Systems: A …
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…
The modeling of electric machines and power transformers typically involves systems of nonlinear magnetostatics or -quasistatics, and their efficient and accurate simulation is required for the reliable design, control, and optimization of…
The fluctuations of ions in polar solvents remain poorly understood theoretically due to the complex coupling between ionic motion and solvent polarization. Indeed, while all-atom resolution can be achieved in numerical simulations,…
Newly observed enhanced linear optical features of fullerene solutions (Raman scattering and one-photon luminescence) are due to clusterization of fullerene molecules themselves as well as their composites with solvent molecules. A direct…
A wide range of electrochemical reactions of practical importance occur at the interface between a semiconductor and an electrolyte. We present an embedded density-functional theory method using the recently released self-consistent…
In this paper, we consider the numerical approximation for a diffuse interface model of the two-phase incompressible inductionless magnetohydrodynamics problem. This model consists of Cahn-Hilliard equations, Navier-Stokes equations and…
In broadband quantum optical systems, nonlinear interactions among a large number of frequency components induce complex dynamics that may defy heuristic analysis. In this work we introduce a perturbative framework for factoring out…
We present linear response theories in the continuum capable of describing photoionization spectra and dynamic polarizabilities of finite systems with no spatial symmetry. Our formulations are based on the time-dependent local density…
A study of the coupling between lattice ion vibrations and electron waves in a piezoelectric semiconductor quantum plasma is presented. The nonlinearities have been analyzed, and solitons have been studied. The theory is built using the…
The simulation of large nonlinear dynamical systems, including systems generated by discretization of hyperbolic partial differential equations, can be computationally demanding. Such systems are important in both fluid and kinetic…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
The molecular dynamics (MD) simulation study of solvation structure and free energetics in 1-ethyl-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium hexafluorophosphate using a probe solute in the preceding article [Y. Shim, M.…
The non-relativistic static and dynamic dipole polarizabilities of hydrogen atom experiencing a cylindrical confinement are investigated. Two methods based on B-Splines are used for the computations of the energies and wavefunctions. The…
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as…
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary…
We propose an integrable system of coupled nonlinear Schrodinger equations with cubic-quintic terms describing the effects of quintic nonlinearity on the ultra-short optical soliton pulse propagation in non-Kerr media. Lax pair, conserved…
We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity…
The dynamics of fluctuations is considered for electrons near a positive ion or for charges in a confining trap. The stationary nonuniform equilibrium densities are discussed and contrasted. The linear response function for small…
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…
A linearizable version of multidimensional system of $n$-wave type nonlinear PDEs is proposed. This system is derived using the spectral representation of its solution via the procedure similar to the dressing method for the ISTM-integrable…