Real-space pairwise electrostatic summation in a uniform neutralizing background

[1]  D. Adams,et al.  Computer simulation of ionic systems: The distorting effects of the boundary conditions , 1979 .

[2]  S. Garofalini,et al.  Modified Wolf electrostatic summation: Incorporating an empirical charge overlap , 2005 .

[3]  Chris J Pickard,et al.  Density functional theory in the solid state , 2014, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[4]  T. Darden,et al.  Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems , 1993 .

[5]  J. Pu,et al.  Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulations. , 2015, The Journal of chemical physics.

[6]  J. D. Gezelter,et al.  Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics. , 2006, The Journal of chemical physics.

[7]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[8]  P. P. Ewald Die Berechnung optischer und elektrostatischer Gitterpotentiale , 1921 .

[9]  Madan Lamichhane,et al.  Real space electrostatics for multipoles. I. Development of methods. , 2014, The Journal of chemical physics.

[10]  R. Needs,et al.  Quantum Monte Carlo simulations of solids , 2001 .

[11]  Tetsu Narumi,et al.  Cutoff radius effect of the isotropic periodic sum and Wolf method in liquid-vapor interfaces of water. , 2011, The Journal of chemical physics.

[12]  T. Arias,et al.  Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .

[13]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[14]  G. Fanourgakis An extension of Wolf's method for the treatment of electrostatic interactions: application to liquid water and aqueous solutions. , 2015, The journal of physical chemistry. B.

[15]  Haruki Nakamura,et al.  Non-Ewald methods: theory and applications to molecular systems , 2012, Biophysical Reviews.

[16]  Stefano de Gironcoli,et al.  Reproducibility in density functional theory calculations of solids , 2016, Science.

[17]  F. Bresme,et al.  A comparison of Coulombic interaction methods in non-equilibrium studies of heat transfer in water. , 2011, The Journal of chemical physics.

[18]  Bernard R Brooks,et al.  Isotropic periodic sum: a method for the calculation of long-range interactions. , 2005, The Journal of chemical physics.

[19]  Matt Probert,et al.  First principles methods using CASTEP , 2005 .

[20]  Chris J Pickard,et al.  Ab initio random structure searching , 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

[21]  J. Perram,et al.  Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants , 1980, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

[22]  Richard J. Needs,et al.  An Optimized Ewald Method for Long-Ranged Potentials , 1994 .

[23]  H. Espinosa,et al.  Comparison of the Ewald and Wolf methods for modeling electrostatic interactions in nanowires , 2010 .

[24]  David Fincham,et al.  Optimisation of the Ewald Sum for Large Systems , 1994 .

[25]  Car,et al.  Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.

[26]  J. W. Perram,et al.  Simulation of electrostatic systems in periodic boundary conditions. II. Equivalence of boundary conditions , 1980, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

[27]  M. Mamode Computation of the Madelung constant for hypercubic crystal structures in any dimension , 2015, Journal of Mathematical Chemistry.

[28]  Stefan M. Kast,et al.  Enhancement of the wolf damped Coulomb potential: Static, dynamic, and dielectric properties of liquid water from molecular simulation , 2002 .

[29]  Mariette Hellenbrandt,et al.  The Inorganic Crystal Structure Database (ICSD)—Present and Future , 2004 .

[30]  D. Frenkel,et al.  Non-equilibrium simulations of thermally induced electric fields in water. , 2016, The Journal of chemical physics.

[31]  Richard M. Martin Electronic Structure: Frontmatter , 2004 .

[32]  L. G. Macdowell,et al.  Damped reaction field method and the accelerated convergence of the real space Ewald summation. , 2014, The Journal of chemical physics.

[33]  De-Li Chen,et al.  Atomic charges derived from electrostatic potentials for molecular and periodic systems. , 2010, The journal of physical chemistry. A.

[34]  S. Phillpot,et al.  Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation , 1999 .