Hello Wangdan, please post these questions to the Lammps user list. Look at the two-temperature model (TTM) in the ATC package which should be appropriate for your needs assuming you have a reasonable model of electron transport for your material.
Jeremy
Hello,Thank you!
I argue that the TTM model in the ATC package can be used when we known the electric thermal conductivity of a metal.However,I want to solve the electric thermal conductivity of a metal by the MD or ATC package.
Regards!
wangdan
在 2012年4月6日 下午9:49，Templeton, Jeremy Alan <jatempl@…3…>写道：
MD as far as I know cannot solve the electric thermal conductivity because it is only applying Newton’s laws to point masses (i.e., atoms). This is like saying you want MD to figure out the interatomic potential. If you want to deduce the electronic thermal conductivity from first principles, do a first principles calculation.
Jeremy
Dear:
Thank you for you help.
Regards!
wangdan
在 2012年4月7日 上午4:46，Templeton, Jeremy Alan <jatempl@…3…>写道：