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[PDF][PDF] Ab initio molecular dynamics: Theory and implementation
Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
Ab initio molecular dynamics: basic concepts, current trends and novelapplications
The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …
Ab initio molecular dynamics for liquid metals
We present ab initio quantum-mechanical molecular-dynamics calculations based on the
calculation of the electronic ground state and of the Hellmann-Feynman forces in the local …
calculation of the electronic ground state and of the Hellmann-Feynman forces in the local …
Projector augmented-wave method
An approach for electronic structure calculations is described that generalizes both the
pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural …
pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural …
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-
metal–amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite …
metal–amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite …
[ספר][B] Ab initio molecular dynamics: basic theory and advanced methods
D Marx, J Hutter - 2009 - books.google.com
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …
complex molecular systems and processes, including chemical reactions, by unifying …
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials
We show how the ultrasoft pseudopotentials which have recently been proposed by
Vanderbilt can be implemented efficiently in the context of Car-Parrinello molecular …
Vanderbilt can be implemented efficiently in the context of Car-Parrinello molecular …
Dynamical fluctuating charge force fields: Application to liquid water
A new molecular dynamics model in which the point charges on atomic sites are allowed to
fluctuate in response to the environment is developed and applied to water. The idea for …
fluctuate in response to the environment is developed and applied to water. The idea for …
NWChem: Past, present, and future
Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …
of chemical and materials science by providing tools to support and guide experimental …
[ספר][B] Electronic structure calculations for solids and molecules: theory and computational methods
J Kohanoff - 2006 - books.google.com
Electronic structure problems are studied in condensed matter physics and theoretical
chemistry to provide important insights into the properties of matter. This 2006 graduate …
chemistry to provide important insights into the properties of matter. This 2006 graduate …