An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries

Tyagi, Sandeep; Süzen, Mehmet; Sega, Marcello; Barbosa, Marcia; Kantorovich, Sofia S.; Holm, Christian

doi:doi:10.1063/1.3376011

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Wannier-ridge states of He and H⁻ with symmetries ³P^e and ¹D^o and the validity of classification schemata

High lying doubly excited Wannier-ridge states of He and H− with symmetries 3Pe and 1Do are studied and energies and intrinsic characteristics of their wave functions are reported. Energies of these states associated with the hydrogenic threshold up to N = 20 are presented and, wherever available, we compare them to other calculations. Proposed classification schemata for these states by approximate collective quantum numbers are examined.

Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited

We propose improved versions of the standard diffusion Monte Carlo (DMC) and the lattice regularized diffusion Monte Carlo (LRDMC) algorithms. For the DMC method, we refine a scheme recently devised to treat nonlocal pseudopotential in a variational way. We show that such scheme—when applied to large enough systems—maintains its effectiveness only at correspondingly small enough time-steps, and we present two simple upgrades of the method which guarantee the variational property in a size-consi...

Simulating coarse-grained models of charged soft-condensed matter systems in presence of dielectric discontinuities between different media requires an efficient calculation of polarization effects. This is almost always the case if implicit solvent models are used near interfaces or large macromolecules. We present a fast and accurate method (ICC^⋆) that allows to simulate the presence of an arbitrary number of interfaces of arbitrary shape, each characterized by a different dielectric permittivity in one-, two-, and three-dimensional periodic boundary conditions. The scaling behavior and accuracy of the underlying electrostatic algorithms allow to choose the most appropriate scheme for the system under investigation in terms of precision and computational speed. Due to these characteristics the method is particularly suited to include nonplanar dielectric boundaries in coarse-grained molecular dynamics simulations.

Article Outline

INTRODUCTION
THEORY
THE ALGORITHM
RESULTS
1. Algorithm validation
  1. Charges near planar interfaces and in a slit
  2. A charge inside an infinite dielectric cylinder
  3. A charge near a dielectric sphere
  4. Salt solution confined in a slit pore
2. Comparison to ICC
CONCLUSIONS

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KEYWORDS and PACS

Keywords

dielectric polarisation, iterative methods, molecular dynamics method, permittivity, soft matter

PACS

77.22.Ch

Permittivity (dielectric function)
77.22.Ej

Polarization and depolarization

ARTICLE DATA

Digital Object Identifier

http://dx.doi.org/10.1063/1.3376011

PUBLICATION DATA

ISSN

0021-9606 (print)

1089-7690 (online)

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American Institute of Physics

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