Polarization effects in ionic solids and melts
Ionic solids and melts are compounds in which the interactions are dominated by
electrostatic effects. However, the polarization of the ions also plays an important role in …
electrostatic effects. However, the polarization of the ions also plays an important role in …
Hybrid classical/machine-learning force fields for the accurate description of molecular condensed-phase systems
Electronic structure methods offer in principle accurate predictions of molecular properties,
however, their applicability is limited by computational costs. Empirical methods are …
however, their applicability is limited by computational costs. Empirical methods are …
[HTML][HTML] Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio …
We report an implementation of periodic boundary conditions for mixed quantum
mechanics/molecular mechanics (QM/MM) simulations, in which atomic partial charges are …
mechanics/molecular mechanics (QM/MM) simulations, in which atomic partial charges are …
[HTML][HTML] Simulations of Coulomb systems with slab geometry using an efficient 3D Ewald summation method
METHOD The idea of the present method is to consider the electrostatic potential produced
by the plates as an external scalar field acting on all the ions inside the simulation cell. As …
by the plates as an external scalar field acting on all the ions inside the simulation cell. As …
Tuning the smooth particle mesh Ewald sum: Application on ionic solutions and dipolar fluids
B Linse, P Linse - The Journal of chemical physics, 2014 - pubs.aip.org
Numerical properties of the smooth particle mesh Ewald (SPME) sum [U. Essmann, L.
Perera, ML Berkowitz, T. Darden, H. Lee, and LG Pedersen, J. Chem. Phys. 103, 8577 …
Perera, ML Berkowitz, T. Darden, H. Lee, and LG Pedersen, J. Chem. Phys. 103, 8577 …
[PDF][PDF] The University of Chicago
Q Yang - United States, 2017 - knowledge.uchicago.edu
Approximate Bayesian Computation (ABC) enables statistical inference in simulatorbased
models whose likelihoods are difficult to calculate but easy to simulate from. ABC constructs …
models whose likelihoods are difficult to calculate but easy to simulate from. ABC constructs …
Arbitrary order permanent Cartesian multipolar electrostatic interactions
HA Boateng, IT Todorov - The Journal of Chemical Physics, 2015 - pubs.aip.org
Recently, there has been a concerted effort to implement advanced classical potential
energy surfaces by adding higher order multipoles to fixed point charge electrostatics in a …
energy surfaces by adding higher order multipoles to fixed point charge electrostatics in a …
A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms
In this work, we provide the mathematical elements we think essential for a proper
understanding of the calculus of the electrostatic energy of point-multipoles of arbitrary order …
understanding of the calculus of the electrostatic energy of point-multipoles of arbitrary order …
Comparison of three-dimensional Poisson solution methods for particle-based simulation and inhomogeneous dielectrics
Particle-based simulation represents a powerful approach to modeling physical systems in
electronics, molecular biology, and chemical physics. Accounting for the interactions …
electronics, molecular biology, and chemical physics. Accounting for the interactions …
On the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom model. II. Evaluation of the properties in an …
J Weatherly, P Macchi, A Volkov - Acta Crystallographica Section A …, 2021 - journals.iucr.org
The previously reported exact potential and multipole moment (EP/MM) method for fast and
precise evaluation of the intermolecular electrostatic interaction energies in molecular …
precise evaluation of the intermolecular electrostatic interaction energies in molecular …