Literature DB >> 17995416

Excited electron dynamics modeling of warm dense matter.

Julius T Su1, William A Goddard.   

Abstract

We present a model (the electron force field, or eFF) based on a simplified solution to the time-dependent Schrödinger equation that with a single approximate potential between nuclei and electrons correctly describes many phases relevant for warm dense hydrogen. Over a temperature range of 0 to 100,000 K and densities up to 1 g/cm(3), we find excellent agreement with experimental, path integral Monte Carlo, and linear mixing equations of state, as well as single-shock Hugoniot curves from shock compression experiments. In principle eFF should be applicable to other warm dense systems as well.

Entities:  

Year:  2007        PMID: 17995416     DOI: 10.1103/PhysRevLett.99.185003

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  5 in total

1.  High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations.

Authors:  Hyungjun Kim; Julius T Su; William A Goddard
Journal:  Proc Natl Acad Sci U S A       Date:  2011-08-25       Impact factor: 11.205

2.  Transferable pseudoclassical electrons for aufbau of atomic ions.

Authors:  Solen Ekesan; Seyit Kale; Judith Herzfeld
Journal:  J Comput Chem       Date:  2014-04-21       Impact factor: 3.376

3.  Mechanisms of Auger-induced chemistry derived from wave packet dynamics.

Authors:  Julius T Su; William A Goddard
Journal:  Proc Natl Acad Sci U S A       Date:  2009-01-21       Impact factor: 11.205

4.  Direct Learning Hidden Excited State Interaction Patterns from ab initio Dynamics and Its Implication as Alternative Molecular Mechanism Models.

Authors:  Fang Liu; Likai Du; Dongju Zhang; Jun Gao
Journal:  Sci Rep       Date:  2017-08-18       Impact factor: 4.379

5.  Chemistry with semi-classical electrons: reaction trajectories auto-generated by sub-atomistic force fields.

Authors:  Chen Bai; Seyit Kale; Judith Herzfeld
Journal:  Chem Sci       Date:  2017-04-19       Impact factor: 9.825

  5 in total

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