Die Berechnung optischer und elektrostatischer Gitterpotentiale
1921/01/01 by P. P. Ewald · 97 citations
Physics and Astronomy · #Spectroscopy and Quantum Chemical Studies #Laser-Matter Interactions and Applications #Optical and Acousto-Optic Technologies
paper · doi:10.1002/andp.19213690304
Cited by
- Development and current status of the CHARMM force field for nucleic acids
- A dual‐space multilevel kernel‐splitting framework for discrete and continuous convolution
- DScribe: Library of descriptors for machine learning in materials science
- Geometric anisotropic effects on local field distribution: Generalized Clausius–Mossotti relation
- Comparative Analysis of Acceleration Techniques for 2-D and 3-D Green's Functions in Periodic Structures Along One and Two Directions
- A new acceleration technique with exponential convergence rate to evaluate periodic Green functions
- Accuracy and efficiency of the particle mesh Ewald method
- Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics
- How to mesh up Ewald sums. II. An accurate error estimate for the particle–particle–particle-mesh algorithm
- Constructing high‐dimensional neural network potentials: A tutorial review
- Crystal structure representations for machine learning models of formation energies
- Polarization effects in ionic solids and melts
- A fast spectral sum-of-Gaussians method for electrostatic summation in quasi-2D systems
- Conformational ensembles reveal the origins of serine protease catalysis
- Neural Network Potentials: A Concise Overview of Methods
- Interpretable Nanoporous Materials Design with Symmetry-Aware Networks
- RuNNer 2.0: A Software Suite for High-Dimensional Neural Network Potentials
- Computer Simulation of the Growth of a Metal–Organic Framework Proto-Crystal at Constant Chemical Potential
- Parallel Performance of ARM ThunderX2 for Atomistic Simulation Algorithms
- Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method
- The CP2K Program Package Made Simple
- Real-time time-dependent density functional theory simulations with range-separated hybrid functionals for periodic systems
- The Madelung Problem of Finite Crystals
- Atomic forces from correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem
- Bose one-component plasma in 2D: a Monte Carlo study
- Gradient-based optimization of scatterer arrangements based on the T-matrix method
- Static Dielectric Permittivity Profiles and Coarse-graining Approaches for Water in Graphene Slit Pores
- Periodic Fast Multipole Method
- EPW-VASP interface for first-principles calculations of electron-phonon interactions
- Large-Scale Molecular Dynamics Simulations for Highly Parallel Infrastructures
- Approaching the thermodynamic limit of a bounded one-component plasma
- The Moving Beam Diffraction Geometry: the DIAD Application of a Diffraction Scanning-Probe
- Fast tensor-based electrostatic energy calculations in the perspective of protein-ligand docking problem
- Atomistic Simulations of Oxide-Water Interfaces using Machine Learning Potentials
- Development and Application of QM/MM Methods with Advanced Polarizable Potentials
- Long-range dispersion effects on the water/vapor interface simulated using the most common models
- Understanding the Electrochemical Mechanism of the New Iron-Based Mixed-Phosphate Na<sub>4</sub>Fe<sub>3</sub>(PO<sub>4</sub>)<sub>2</sub>(P<sub>2</sub>O<sub>7</sub>) in a Na Rechargeable Battery
- An Electrostatic Spectral Neighbor Analysis Potential (eSNAP) for Lithium Nitride
- Optimization of parameters for molecular dynamics simulation using smooth particle‐mesh Ewald in GROMACS 4.5
- D<scp>cdftbmd</scp>: Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations
- CasimirRFM: A Mathematica package for Riemann-flat compactifications with Casimir energies
- Molecular dynamics simulations of functionalized hBN nanopores in water: <i>Ab initio</i> force field and implications for water desalination
- Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment
- CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
- Biomolecular Modeling: Goals, Problems, Perspectives
- Four Generations of High-Dimensional Neural Network Potentials
- GROMACS: Fast, flexible, and free
- Mellin Transform and Image Charge Method for Dielectric Sphere in an Electrolyte
- Many-body post-processing of density functional calculations using the variational quantum eigensolver for Bader charge analysis
- Predicting Crystal Structures and Ionic Conductivities in Li3YCl6-xBrx Halide Solid Electrolytes Using a Fine-Tuned Machine Learning Interatomic Potential
- Enhancing Direct Air Capture through Potassium Carbonate Doping of Activated Carbons
- msmJAX: Fast and Differentiable Electrostatics on the GPU in Python
- Accurate Force Field Parameters and pH Resolved Surface Models for Hydroxyapatite to Understand Structure, Mechanics, Hydration, and Biological Interfaces
- Active learning and explicit electrostatics enable accurate modeling of electrolytes
- Zeta expansion for long-range interactions under periodic boundary conditions with applications to micromagnetics
- Symmetry-preserving random batch Ewald method for constant-potential simulation of electrochemical systems
- Self-Separating Biphasic Electrolyte Enables High-Performance Aqueous Zinc-Ion Batteries via Electron-Enriched Interphase Engineering
- Fast summation of Stokes potentials using a new kernel-splitting in the DMK framework
- Investigating PVC polymer–plasticizer interactions with atomistic MD simulations and potential of mean force calculations
- FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials
- Extended coupled-cluster approach to twisted graphene layers
- An O(N) Method for Rapidly Computing Periodic Potentials Using Accelerated Cartesian Expansions
- Phase Behavior and Ion Transport in Lithium-Niobium-Tantalum Oxide Alloys
- Electric microfield distributions in electron-ion plasmas
- Hierarchical matrix arithmetic with accumulated updates
- Towards Accurate and Scalable High-throughput MOF Adsorption Screening: Merging Classical Force Fields and Universal Machine Learned Interatomic Potentials
- A variational principle for Gaussian lattice sums
- Topological quantum correction to an atomic ideal gas law as a dark energy effect
- GridFF: Efficient Simulation of Organic Molecules on Rigid Substrates
- Structure and stimuli-responsiveness of all-DNA dendrimers: theory and experiment
- Integrating Macrostate Probability Distributions with Swing Adsorption Modeling for Binary/Ternary Gas Separation
- Efficient predecision scheme for Metropolis Monte Carlo simulation of long-range interacting lattice systems
- Application of the PM6 method to modeling the solid state. [europepmc]
- Using the isotropic periodic sum method to calculate long-range interactions of heterogeneous systems. [europepmc]
- Non-Ewald methods: theory and applications to molecular systems. [europepmc]
- Differential effects of genistein on prostate cancer cells depend on mutational status of the androgen receptor. [europepmc]
- Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects. [europepmc]
- MDGRAPE-4: a special-purpose computer system for molecular dynamics simulations. [europepmc]
- Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion. [europepmc]
- Metal Ion Modeling Using Classical Mechanics. [europepmc]
- RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview. [europepmc]
- Database for CO 2 Separation Performances of MOFs Based on Computational Materials Screening. [europepmc]
- Computational Screening of Metal-Organic Frameworks for Membrane-Based CO 2 /N 2 /H 2 O Separations: Best Materials for Flue Gas Separation. [europepmc]
- Bare surface of gold nanoparticle induces inflammation through unfolding of plasma fibrinogen. [europepmc]
- High-Throughput Screening of MOF Adsorbents and Membranes for H 2 Purification and CO 2 Capture. [europepmc]
- Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials. [europepmc]
- Overlooked electrolyte destabilization by manganese (II) in lithium-ion batteries. [europepmc]
- Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals. [europepmc]
- Best Practices for Foundations in Molecular Simulations [Article v1.0]. [europepmc]
- Scalable molecular dynamics on CPU and GPU architectures with NAMD. [europepmc]
- A compression strategy for particle mesh Ewald theory. [europepmc]
- Vascular smooth muscle cell dysfunction contribute to neuroinflammation and Tau hyperphosphorylation in Alzheimer disease. [europepmc]
- Microscopic Simulations of Electrochemical Double-Layer Capacitors. [europepmc]
- Carbon Nanodots from an In Silico Perspective. [europepmc]
- Machine Learning Interatomic Potentials and Long-Range Physics. [europepmc]
- DeePMD-kit v2: A software package for deep potential models. [europepmc]
- AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs. [europepmc]