Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 37, 1979 - Issue 4
Submit an article Journal homepage
185
Views
94
CrossRef citations to date
0
Altmetric
Original Articles

Electrostatic lattice sums for semi-infinite lattices

Simon W. De Leeuw Mathematical Institute, Odense University, Denmark, DK 5230
&
John W. Perram Mathematical Institute, Odense University, Denmark, DK 5230
Pages 1313-1322 | Received 18 Aug 1978, Published online: 23 Aug 2006

Citations (94)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (9)

Satyanarayana Bonakala & Mohammad I. Hasan. (2022) Comparative study of external electric field and potential effects on liquid water ions. Molecular Physics 120:4.
Read now
Sabine H. L. Klapp. (2006) Monte-Carlo simulations of strongly interacting dipolar fluids between two conducting walls. Molecular Simulation 32:8, pages 609-621.
Read now
Martial Mazars . (2005) Lekner summations and Ewald summations for quasi-two-dimensional systems. Molecular Physics 103:9, pages 1241-1260.
Read now
MIGUEL JORGE & NIGELA. SEATON. (2002) Long-range interactions in Monte Carlo simulation of confined water. Molecular Physics 100:13, pages 2017-2023.
Read now
A.T. Clark, T.J. Madden & P.B. Warren. (1996) Summation of electrostatic interactions in quasi-two-dimensional simulations. Molecular Physics 87:5, pages 1063-1069.
Read now
AlfredW. Hertzner, Martin Schoen & Harald Morgner. (1989) The reaction potential in anisotropic dense fluids. Molecular Physics 68:5, pages 1143-1169.
Read now
B. Cichocki & B.U. Felderhof. (1989) Electrostatic interactions in thin film Coulomb systems with periodic boundary conditions. Molecular Physics 67:6, pages 1373-1384.
Read now
E.R. Smith. (1988) Electrostatic potentials for simulations of thin layers. Molecular Physics 65:5, pages 1089-1104.
Read now
R.M. Esnouf, A.C. D. Smith & P.J. Grout. (1988) The computer simulation of the metal-molten salt interface. Philosophical Magazine A 58:1, pages 27-35.
Read now

Articles from other publishers (85)

Yu-Peng Huang, Yijie Xia, Lijiang Yang & Yi Qin Gao. (2024) PMC-IZ: A Simple Algorithm for the Electrostatics Calculation in Slab Geometric Molecular Dynamics Simulations. Journal of Chemical Theory and Computation 20:2, pages 832-841.
Crossref
. 2023. Understanding Molecular Simulation. Understanding Molecular Simulation 657 694 .
. 2023. Understanding Molecular Simulation. Understanding Molecular Simulation e3 e69 .
Ludwig J. V. Ahrens-Iwers, Mathijs Janssen, Shern R. Tee & Robert H. Meißner. (2022) ELECTRODE: An electrochemistry package for atomistic simulations. The Journal of Chemical Physics 157:8.
Crossref
Abdulgani Annaberdiyev, Guangming Wang, Cody A. Melton, M. Chandler Bennett & Lubos Mitas. (2021) Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases. Physical Review B 103:20.
Crossref
Cong Pan, Shasha Yi & Zhonghan Hu. (2019) Analytic theory of finite-size effects in supercell modeling of charged interfaces. Physical Chemistry Chemical Physics 21:27, pages 14858-14864.
Crossref
Matheus Girotto, Rodrigo M. Malossi, Alexandre P. dos Santos & Yan Levin. (2018) Lattice model of ionic liquid confined by metal electrodes. The Journal of Chemical Physics 148:19.
Crossref
Carl. R PoelkingCarl R. Poelking. 2018. The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors. The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors 41 65 .
Matheus Girotto, Thiago Colla, Alexandre P. dos Santos & Yan Levin. (2017) Lattice Model of an Ionic Liquid at an Electrified Interface. The Journal of Physical Chemistry B 121:26, pages 6408-6415.
Crossref
Cong Pan, Shasha Yi & Zhonghan Hu. (2017) The effect of electrostatic boundaries in molecular simulations: symmetry matters. Physical Chemistry Chemical Physics 19:6, pages 4861-4876.
Crossref
Carl Poelking & Denis Andrienko. (2016) Long-Range Embedding of Molecular Ions and Excitations in a Polarizable Molecular Environment. Journal of Chemical Theory and Computation 12:9, pages 4516-4523.
Crossref
Matheus Girotto, Alexandre P. dos Santos & Yan Levin. (2015) Interaction of Charged Colloidal Particles at the Air–Water Interface. The Journal of Physical Chemistry B 120:26, pages 5817-5822.
Crossref
Justin B. Haskins & John W. Lawson. (2016) Evaluation of molecular dynamics simulation methods for ionic liquid electric double layers. The Journal of Chemical Physics 144:18.
Crossref
G. Rickayzen & D.M. Heyes. (2016) A new Ewald-type formula for thin film electrostatics. Surface Science 645, pages 1-5.
Crossref
Andrzej Patrykiejew, Stefan Sokolowski & Orest Pizio. 2016. Surface and Interface Science. Surface and Interface Science 883 1253 .
Anna-Karin Tornberg. (2015) The Ewald sums for singly, doubly and triply periodic electrostatic systems. Advances in Computational Mathematics 42:1, pages 227-248.
Crossref
Hanne S. Antila, Paul R. Van Tassel & Maria Sammalkorpi. (2015) Ewald Electrostatics for Mixtures of Point and Continuous Line Charges. The Journal of Physical Chemistry B 119:41, pages 13218-13226.
Crossref
Cong Pan & Zhonghan Hu. (2015) Optimized Ewald sum for electrostatics in molecular self-assembly systems at interfaces. Science China Chemistry 58:6, pages 1044-1050.
Crossref
Antonio M. Puertas, F. Javier de las Nieves & Alejandro Cuetos. (2015) Computer simulations of charged colloids in confinement. Journal of Colloid and Interface Science 440, pages 292-298.
Crossref
Michael Zuzovski, Amir Boag & Amir Natan. (2015) An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space grid. Physical Chemistry Chemical Physics 17:47, pages 31550-31557.
Crossref
Zhonghan Hu. (2014) Infinite Boundary Terms of Ewald Sums and Pairwise Interactions for Electrostatics in Bulk and at Interfaces. Journal of Chemical Theory and Computation 10:12, pages 5254-5264.
Crossref
Oliviero Andreussi & Nicola Marzari. (2014) Electrostatics of solvated systems in periodic boundary conditions. Physical Review B 90:24.
Crossref
Zhenxing Wang, Yang Yang, David L. Olmsted, Mark Asta & Brian B. Laird. (2014) Evaluation of the constant potential method in simulating electric double-layer capacitors. The Journal of Chemical Physics 141:18.
Crossref
Madan Lamichhane, Kathie E. Newman & J. Daniel Gezelter. (2014) Real space electrostatics for multipoles. II. Comparisons with the Ewald sum. The Journal of Chemical Physics 141:13.
Crossref
NAFISEH FARHADIAN, KOUROSH MALEK, MOJTABA SHARIATY-NIASSAR & ALI MAGHARI. (2014) Investigating the interactions of the enantiomers of phenylglycine with nanopores of ZSM-5 zeolite. Journal of Chemical Sciences 126:3, pages 569-578.
Crossref
Cong Pan & Zhonghan Hu. (2014) Rigorous Error Bounds for Ewald Summation of Electrostatics at Planar Interfaces. Journal of Chemical Theory and Computation 10:2, pages 534-542.
Crossref
Zhonghan Hu. (2014) Symmetry-preserving mean field theory for electrostatics at interfaces. Chem. Commun. 50:92, pages 14397-14400.
Crossref
Dag Lindbo & Anna-Karin Tornberg. (2012) Fast and spectrally accurate Ewald summation for 2-periodic electrostatic systems. The Journal of Chemical Physics 136:16.
Crossref
P. X. Viveros-Méndez & Alejandro Gil-Villegas. (2012) Computer simulation of sedimentation of ionic systems using the Wolf method. The Journal of Chemical Physics 136:15.
Crossref
Oded Hod. (2012) Graphite and Hexagonal Boron-Nitride have the Same Interlayer Distance. Why?. Journal of Chemical Theory and Computation 8:4, pages 1360-1369.
Crossref
Jeremy A. Templeton, Reese E. Jones, Jonathan W. Lee, Jonathan A. Zimmerman & Bryan M. Wong. (2011) A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling. Journal of Chemical Theory and Computation 7:6, pages 1736-1749.
Crossref
Todd R. Gingrich & Mark Wilson. (2010) On the Ewald summation of Gaussian charges for the simulation of metallic surfaces. Chemical Physics Letters 500:1-3, pages 178-183.
Crossref
Adam P. Willard & David Chandler. (2010) Instantaneous Liquid Interfaces. The Journal of Physical Chemistry B 114:5, pages 1954-1958.
Crossref
Kourosh Malek & Muhammad Sahimi. (2010) Molecular dynamics simulations of adsorption and diffusion of gases in silicon-carbide nanotubes. The Journal of Chemical Physics 132:1.
Crossref
Z. Gamba. (2008) Effective potentials and electrostatic interactions in self-assembled molecular bilayers II: The case of biological membranes. The Journal of Chemical Physics 129:21.
Crossref
Z. Gamba. (2008) Macroscopic electrostatic potentials and interactions in self-assembled molecular bilayers: The case of Newton black films. The Journal of Chemical Physics 129:16.
Crossref
Amir Natan, Ayelet Benjamini, Doron Naveh, Leeor Kronik, Murilo L. Tiago, Scott P. Beckman & James R. Chelikowsky. (2008) Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems. Physical Review B 78:7.
Crossref
Liping Yu, V. Ranjan, W. Lu, J. Bernholc & M. Buongiorno Nardelli. (2008) Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations. Physical Review B 77:24.
Crossref
E. R. Smith. (2008) Electrostatic potentials in systems periodic in one, two, and three dimensions. The Journal of Chemical Physics 128:17.
Crossref
A. Ghoufi, F. Goujon, V. Lachet & P. Malfreyt. (2008) Expressions for local contributions to the surface tension from the virial route. Physical Review E 77:3.
Crossref
Henry David Herce, Angel Enrique Garcia & Thomas Darden. (2007) The electrostatic surface term: (I) Periodic systems. The Journal of Chemical Physics 126:12.
Crossref
Xiuquan Sun & J. Daniel Gezelter. (2007) Spontaneous corrugation of dipolar membranes. Physical Review E 75:3.
Crossref
Stewart K. Reed, Oliver J. Lanning & Paul A. Madden. (2007) Electrochemical interface between an ionic liquid and a model metallic electrode. The Journal of Chemical Physics 126:8.
Crossref
Christopher J. Fennell & J. Daniel Gezelter. (2006) Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics. The Journal of Chemical Physics 124:23.
Crossref
A. Cuetos, A.-P. Hynninen, J. Zwanikken, R. van Roij & M. Dijkstra. (2006) Layering in sedimentation of suspensions of charged colloids: Simulation and theory. Physical Review E 73:6.
Crossref
Mika A. Kastenholz & Philippe H. Hünenberger. (2006) Development of a lattice-sum method emulating nonperiodic boundary conditions for the treatment of electrostatic interactions in molecular simulations: A continuum-electrostatics study. The Journal of Chemical Physics 124:12.
Crossref
Malliga Suewattana, Henry Krakauer & Shiwei Zhang. (2005) Kinetic Monte Carlo simulations of crystal growth in ferroelectric alloys. Physical Review B 71:22.
Crossref
Wei Zhu, Sherwin J. Singer, Zhi Zheng & A. T. Conlisk. (2005) Electro-osmotic flow of a model electrolyte. Physical Review E 71:4.
Crossref
J.-J. Weis & D. Levesque. 2005. Advanced Computer Simulation Approaches for Soft Matter Sciences II. Advanced Computer Simulation Approaches for Soft Matter Sciences II 163 225 .
Jonathan N. Sachs, Paul S. Crozier & Thomas B. Woolf. (2004) Atomistic simulations of biologically realistic transmembrane potential gradients. The Journal of Chemical Physics 121:22, pages 10847-10851.
Crossref
Divesh Bhatt, John Newman & C. J. Radke. (2004) Molecular Dynamics Simulations of Surface Tensions of Aqueous Electrolytic Solutions. The Journal of Physical Chemistry B 108:26, pages 9077-9084.
Crossref
Leng, David J. Keffer & Peter T. Cummings. (2003) Structure and Dynamics of a Benzenedithiol Monolayer on a Au(111) Surface. The Journal of Physical Chemistry B 107:43, pages 11940-11950.
Crossref
Shuji Ogata, Timothy J Campbell, Rajiv K Kalia, Aiichiro Nakano, Priya Vashishta & Satyavani Vemparala. (2003) Scalable and portable implementation of the fast multipole method on parallel computers. Computer Physics Communications 153:3, pages 445-461.
Crossref
J-J Weis. (2003) Simulation of quasi-two-dimensional dipolar systems. Journal of Physics: Condensed Matter 15:15, pages S1471-S1495.
Crossref
Jonathan N. Sachs, Horia I. Petrache, Daniel M. Zuckerman & Thomas B. Woolf. (2003) Molecular dynamics simulations of ionic concentration gradients across model bilayers. The Journal of Chemical Physics 118:4, pages 1957-1969.
Crossref
S. H. L. Klapp & M. Schoen. (2002) Spontaneous orientational order in confined dipolar fluid films. The Journal of Chemical Physics 117:17, pages 8050-8062.
Crossref
T. Okazawa, T. Nishimura & Y. Kido. (2002) Surface structure and lattice dynamics of KI(001) studied by high-resolution ion scattering combined with molecular dynamics simulation. Physical Review B 66:12.
Crossref
Masaaki Kawata, Masuhiro Mikami & Umpei Nagashima. (2002) Response to “Comment on ‘Rapid calculation of the Coulomb component of the stress tensor for three-dimensional systems with two-dimensional periodicity’ ” [J. Chem. Phys. 117 , 3524 (2002)] . The Journal of Chemical Physics 117:7, pages 3526-3527.
Crossref
S. MEN, A. MEUNIER, C. MÉTAYER & G. BOSSIS. (2012) FIELD INDUCED PHASE TRANSITION FOR SUSPENSION OF MONOSIZED SPHERES. International Journal of Modern Physics B 16:17n18, pages 2357-2363.
Crossref
Florian Janetzko, Thomas Bredow & Karl Jug. (2002) Effects of long-range interactions in cyclic cluster calculations of metal oxides. The Journal of Chemical Physics 116:20, pages 8994-9004.
Crossref
Axel Arnold & Christian Holm. (2002) A novel method for calculating electrostatic interactions in 2D periodic slab geometries. Chemical Physics Letters 354:3-4, pages 324-330.
Crossref
Masaaki Kawata, Masuhiro Mikami & Umpei Nagashima. (2002) Computationally efficient method to calculate the Coulomb interactions in three-dimensional systems with two-dimensional periodicity. The Journal of Chemical Physics 116:8, pages 3430-3448.
Crossref
. 2002. Understanding Molecular Simulation. Understanding Molecular Simulation 589 617 .
Dominique Levesque. 2002. Bridging Time Scales: Molecular Simulations for the Next Decade. Bridging Time Scales: Molecular Simulations for the Next Decade 367 378 .
Masaaki Kawata, Masuhiro Mikami & Umpei Nagashima. (2001) Rapid calculation of the Coulomb component of the stress tensor for three-dimensional systems with two-dimensional periodicity. The Journal of Chemical Physics 115:10, pages 4457-4462.
Crossref
Joanne N. Bright, Mark. J. Stevens, Jan Hoh & Thomas B. Woolf. (2001) Characterizing the function of unstructured proteins: Simulations of charged polymers under confinement. The Journal of Chemical Physics 115:10, pages 4909-4918.
Crossref
Martial Mazars. (2001) Lekner summations. The Journal of Chemical Physics 115:7, pages 2955-2965.
Crossref
M Rarivomanantsoa, P Jund & R Jullien. (2001) Classical molecular dynamics simulations of amorphous silica surfaces. Journal of Physics: Condensed Matter 13:31, pages 6707-6718.
Crossref
Masaaki Kawata & Umpei Nagashima. (2001) Particle mesh Ewald method for three-dimensional systems with two-dimensional periodicity. Chemical Physics Letters 340:1-2, pages 165-172.
Crossref
Masaaki Kawata & Masuhiro Mikami. (2001) Rapid calculation of two-dimensional Ewald summation. Chemical Physics Letters 340:1-2, pages 157-164.
Crossref
Paul S. Crozier, Richard L. Rowley & Douglas Henderson. (2000) Molecular dynamics calculations of the electrochemical properties of electrolyte systems between charged electrodes. The Journal of Chemical Physics 113:20, pages 9202-9207.
Crossref
Paul S. Crozier, Richard L. Rowley, Eckhard Spohr & Douglas Henderson. (2000) Comparison of charged sheets and corrected 3D Ewald calculations of long-range forces in slab geometry electrolyte systems with solvent molecules. The Journal of Chemical Physics 112:21, pages 9253-9257.
Crossref
In-Chul Yeh & Max L. Berkowitz. (1999) Ewald summation for systems with slab geometry. The Journal of Chemical Physics 111:7, pages 3155-3162.
Crossref
M. B. Taylor, C. E. Sims, G. D. Barrera, N. L. Allan & W. C. Mackrodt. (1999) Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures. Physical Review B 59:10, pages 6742-6751.
Crossref
Albert H. Widmann & David B. Adolf. (1997) A comparison of Ewald summation techniques for planar surfaces. Computer Physics Communications 107:1-3, pages 167-186.
Crossref
N. Materer, U. Starke, A. Barbieri, M.A. Van Hove, G.A. Somorjai, G.-J. Kroes & C. Minot. (1997) Molecular surface structure of ice(0001): dynamical low-energy electron diffraction, total-energy calculations and molecular dynamics simulations. Surface Science 381:2-3, pages 190-210.
Crossref
J. W. Perram & Mark A. Ratner. (1996) Simulations at conducting interfaces: Boundary conditions for electrodes and electrolytes. The Journal of Chemical Physics 104:13, pages 5174-5180.
Crossref
Phil Attard. 1996. Advances in Chemical Physics. Advances in Chemical Physics 1 159 .
Geert-Jan Kroes. (1992) Surface melting of the (0001) face of TIP4P ice. Surface Science 275:3, pages 365-382.
Crossref
A Ishida, M Hasegawa & M Watabe. (1987) Monte Carlo simulations for the surface properties of the classical one-component plasma. Journal of Physics C: Solid State Physics 20:25, pages L599-L606.
Crossref
D. Levesque, J. J. Weis & J. P. Hansen. 1987. Applications of the Monte Carlo Method in Statistical Physics. Applications of the Monte Carlo Method in Statistical Physics 37 91 .
D. Levesque, J. J. Weis & J. P. Hansen. 1984. Applications of the Monte Carlo Method in Statistical Physics. Applications of the Monte Carlo Method in Statistical Physics 37 91 .
Steven L. Carnie & Glenn M. Torrie. 1984. Advances in Chemical Physics. Advances in Chemical Physics 141 253 .
David M. Heyes & Frank van Swol. (1981) The electrostatic potential and field in the surface region of lamina and semi-infinite point charge lattices. The Journal of Chemical Physics 75:10, pages 5051-5058.
Crossref
B. C. Tofield. 1980. New Ways to Save Energy. New Ways to Save Energy 579 599 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.