نتایج جستجو برای: oppenheimer method
تعداد نتایج: 1631209 فیلتر نتایج به سال:
The nature of chemical bonds on dynamic paths was investigated using the complete active space valence-bond (CASVB) method and the Born-Oppenheimer dynamics. To extract the chemical bond picture during reactions, a scheme to collect contributions from several VB (resonance) structures into a small numbers of indices was introduced. In this scheme, a tree diagram for the VB structures is constru...
Efficient methodologies to conduct simultaneous dynamics of electrons and nuclei are discussed. Particularly, attention is directed to a recent development that combines quantum dynamics with ab initio molecular dynamics. The two components of the methodology, namely, quantum dynamics and ab initio molecular dynamics, are harnessed together using a time-dependent self-consistent field-like coup...
The calculation of molecular response properties in dynamic molecular systems is a major challenge that requires sampling over many steps of, e.g., Born-Oppenheimer molecular dynamics (BO-MD) simulations. We present an extrapolation scheme to accelerate such calculations for multiple steps within BO-MD trajectories or equivalently within other sampling methods of conformational space. The extra...
In many physical systems it is important to be aware of the crossings and avoided crossings which occur when eigenvalues of a physical observable are varied using an external parameter. We have discovered a powerful algebraic method of finding such crossings via a mapping to the problem of locating the roots of a polynomial in that parameter. We demonstrate our method on atoms and molecules in ...
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Oppenheimer and Monin (2009) recently found that subjectively rare events are taken to indicate a longer preceding sequence of unobserved trials than subjectively common events, an effect which they refer to as the retrospective gambler’s fallacy. The current paper extends this idea to the situation where participants judge the likelihood of streak continuation. Participants were told about a s...
Phillip Lieberman, MD; Richard A. Nicklas, MD; Christopher Randolph, MD; John Oppenheimer, MD; David Bernstein, MD; Jonathan Bernstein, MD; Anne Ellis, MD; David B.K. Golden, MD; Paul Greenberger, MD; Steven Kemp, MD; David Khan, MD; Dennis Ledford, MD; Jay Lieberman, MD; Dean Metcalfe, MD; Anna Nowak-Wegrzyn, MD; Scott Sicherer, MD; Dana Wallace, MD; Joann Blessing-Moore, MD; David Lang, MD; J...
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