quantum chemistry [Archive]

Leonid

Oct28-04, 01:28 PM

Arnold Neumaier

Oct29-04, 02:08 PM

<jabberwocky><div class="vbmenu_control"><a href="jabberwocky:;" onClick="newWindow=window.open('','usenetCode','toolbar=no, location=no,scrollbars=yes,resizable=yes,status=no ,width=650,height=400'); newWindow.document.write('<HTML><HEAD><TITLE>Usenet ASCII</TITLE></HEAD><BODY topmargin=0 leftmargin=0 BGCOLOR=#F1F1F1><table border=0 width=625><td bgcolor=midnightblue><font color=#F1F1F1>This Usenet message\'s original ASCII form: </font></td></tr><tr><td width=449><br><br><font face=courier><UL><PRE>\n\nLeonid wrote:\n\n> Does anybody know how to compute material parameters if we have=20\n> wave function (density of probability) of molecule from with this\n> material is build. How to compute density, melting temperature or\n> dielectric constant. I know about Brillouin function in periodic\n> crystal, but it is only a routine to compute energy levels.\n\nThis is generally done by molecular dynamics simulations.\n\nThe wave function of a single molecule is not sufficient, since\nthe behavior in the bulk dpends on the interaction between molecules.\n\nHere are some random references:\n\nImproving molecular-dynamics simulations of simple ionic systems\nhttp://tiger.berkeley.edu/tangney/Thesis/root.html\n\nFirst Principles Simulation of Materials Properties\nhttp://www.nersc.gov/news/greenbook/nersc3/node19.html\n\nAb initio and classical molecular dynamics study of metals,\nalloys, and corrosion scales in wide P-T-X range\nhttp://www.nsc.liu.se/projects/project_2003010.html\n\nAb initio melting curve of copper by the phase coexistence approach\nJ Chem Phys 120 (2004), 2872-2878.\n\nFirst-principles simulations of direct coexistence of solid and liqui=\nd\naluminum\nPhys. Rev. B 68, 064423 (2003)\n\nMolecular dynamics simulations of the liquid=96vapor interface of a\nmolten salt.\nPart I. J. Chem. Phys. 115, 8603 (2001)\nPart II. J. Chem. Phys. 115, 8612 (2001)\n\nStructure and dynamics at the aluminum solid=96liquid interface:\nAn ab initio simulation\nJ Chem Phys 113 (2000), 5935-5946.\n\n\nArnold Neumaier\n\n</UL></PRE></font></td></tr></table></BODY><HTML>');"> <IMG SRC=/images/buttons/ip.gif BORDER=0 ALIGN=CENTER ALT="View this Usenet post in original ASCII form">  View this Usenet post in original ASCII form </a></div><P></jabberwocky>Leonid wrote:

> Does anybody know how to compute material parameters if we have=20
> wave function (density of probability) of molecule from with this
> material is build. How to compute density, melting temperature or
> dielectric constant. I know about Brillouin function in periodic
> crystal, but it is only a routine to compute energy levels.

This is generally done by molecular dynamics simulations.

The wave function of a single molecule is not sufficient, since
the behavior in the bulk dpends on the interaction between molecules.

Here are some random references:

Improving molecular-dynamics simulations of simple ionic systems
http://tiger.berkeley.edu/tangney/Thesis/root.html

First Principles Simulation of Materials Properties
http://www.nersc.gov/news/greenbook/nersc3/node19.html

Ab initio and classical molecular dynamics study of metals,
alloys, and corrosion scales in wide P-T-X range
http://www.nsc.liu.se/projects/project_2003010.html

Ab initio melting curve of copper by the phase coexistence approach
J Chem Phys 120 (2004), 2872-2878.

First-principles simulations of direct coexistence of solid and liqui=
d
aluminum
Phys. Rev. B 68, 064423 (2003)

Molecular dynamics simulations of the liquid=96vapor interface of a
molten salt.
Part I. J. Chem. Phys. 115, 8603 (2001)
Part II. J. Chem. Phys. 115, 8612 (2001)

Structure and dynamics at the aluminum solid=96liquid interface:
An ab initio simulation
J Chem Phys 113 (2000), 5935-5946.

Arnold Neumaier