相关论文: Continual Model of Medium IV: Calculation of analy…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational…
Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…
Recent advances in machine learning and their applications have lead to the development of diverse structure-property relationship models for crucial chemical properties, and the solvation free energy is one of them. Here, we introduce a…
Aiming at optimizing the shape of closed embedded curves within prescribed isotopy classes, we use a gradient-based approach to approximate stationary points of the M\"obius energy. The gradients are computed with respect to Sobolev inner…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
We derive a simple rule to determine surface plasmon energies, based on the geometrical properties of the surface of the metal. We apply this concept to obtain the surface plasmon energies in wedges, corners and conical tips. The results…
We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling…
The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy…
An effective analytical method for calculating energy spectra of cosmic-ray muons at large depths of homogeneous media is developed. The method allows to include an arbitrary (decreasing) muon spectrum at the medium boundary and the energy…
We address the response of a random heteropolymer to preferential solvation of certain monomer types at the globule-solvent interface. For each set of monomers that can comprise the molecule's surface, we represent the ensemble of allowed…
The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is…
Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…
In this note we shall introduce a simple, effective numerical method for solving partial differential equations for scalar and vector-valued data defined on surfaces. Even though we shall follow the traditional way to approximate the…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
Recent studies of concentrated solid solutions have highlighted the role of varied solute interactions in the determination of a wide variety of mesoscale properties. These solute interactions emerge as spatial fluctuations in potential…
A computational procedure is developed for the efficient calculation of derivatives of integrals over non-separable Gaussian-type basis functions, used for the evaluation of gradients of the total energy in quantum-mechanical simulations.…
The electromagnetic behavior of plasmonic structures can be predicted after discretizing and solving a linear system of equations, derived from a continuous surface integral equation (SIE) and the appropriate boundary conditions, using a…
A brief review is presented of the scaling of complex fluids, polymers and polyelectrolytes in solution and in confined geometry, in thermodynamical, structural and rheology properties using equilibrium and nonequilibrium dissipative…