Molecular-dynamic simulations of structure formation in complex materials
T Frauenheim, D Porezag, T Köhler, F Weich - … Physics: Selected Methods …, 1996 - Springer
We are describing fundamental principles for molecular-dynamic simulations of structure
formation in real materials at finite temperature. Various concepts for the calculation of total …
formation in real materials at finite temperature. Various concepts for the calculation of total …
Empirical methods and coarse-graining
K Ohno, K Esfarjani, Y Kawazoe, K Ohno… - … Materials Science: From …, 2018 - Springer
In the previous two chapters, we learned that atomistic-and electronic-scale simulations can
be performed by means of ab initio methods or semi-empirical methods such as a tight …
be performed by means of ab initio methods or semi-empirical methods such as a tight …
Order-N tight-binding methods for electronic-structure and molecular dynamics
P Ordejón - Computational materials science, 1998 - Elsevier
During the last few years, there has been an intense effort in the development of the so-
called Order-N methods to solve the electronic-structure problem, for which the numerical …
called Order-N methods to solve the electronic-structure problem, for which the numerical …
Large Scale Simulations Using Tight Binding Molecular Dynamics
L Colombo - Large Clusters of Atoms and Molecules, 1996 - Springer
Molecular dynamics (MD) simulations aimed to describe on a realistic ground the finite—
temperature properties of large systems (like clusters containing more than 100 atoms) …
temperature properties of large systems (like clusters containing more than 100 atoms) …
Tight-binding theory and computational materials synthesis
AP Sutton, PD Godwin, AP Horsfield - MRS Bulletin, 1996 - cambridge.org
At the heart of any atomistic simulation is a description of the atomic interactions. A whole
hierarchy of models of atomic interactions has been developed over the last twenty years or …
hierarchy of models of atomic interactions has been developed over the last twenty years or …
Tight-binding potentials
F Ducastelle - Computer Simulation in Materials Science: Interatomic …, 1991 - Springer
TIGHT-BINDING POTENTIALS 1. Introduction Page 1 TIGHT-BINDING POTENTIALS F.
DUCASTELLE Office National d'Etudes et de Recherches Aerospatiaies (ON ERA) BP 72 …
DUCASTELLE Office National d'Etudes et de Recherches Aerospatiaies (ON ERA) BP 72 …
Material simulations with tight-binding molecular dynamics
CZ Wang, KM Ho - Journal of phase equilibria, 1997 - Springer
Tight-binding molecular-dynamics has recently emerged as a useful method for atomistic
simulation study of realistic materials. The method incorporates electronic structure …
simulation study of realistic materials. The method incorporates electronic structure …
Toward structure-function relations—A hybrid quantum/classical approach
DE Ellis, O Warschkow - Advances in Quantum Chemistry, 2003 - Elsevier
The calculation of electronic structure of materials by first principles quantum methods is
now essentially routine, thanks to development of Density Functional approaches. However …
now essentially routine, thanks to development of Density Functional approaches. However …
A self‐consistent charge density‐functional based tight‐binding method for predictive materials simulations in physics, chemistry and biology
T Frauenheim, G Seifert, M Elsterner… - … status solidi (b), 2000 - Wiley Online Library
We outline recent developments in quantum mechanical atomistic modelling of complex
materials properties that combine the efficiency of semi-empirical quantum-chemistry and …
materials properties that combine the efficiency of semi-empirical quantum-chemistry and …
[PDF][PDF] Effective Many-Body Interatomic Potentials in Molecular Dynamic Simulations
SV Eremeev, AI Potekaev - Russian Physics Journal, 2005 - academia.edu
Molecular dynamic (MD) simulation that offers a means to determine the equilibrium atomic
structure, to compute dynamic and thermodynamic material properties, to simulate phase …
structure, to compute dynamic and thermodynamic material properties, to simulate phase …