If you are referring to this chemical potential:
http://en.wikipedia.org/wiki/Fermi_level
then you can find it in case.scf (grep for :FER).
On Fri, 30 Jan 2015, Mohammed Abujafar wrote:
Dear Wien2k users and developers,
Hi,
How can I calculate the chemical potential using WIEN2k code?Any help
Dear Wien2k users;
I'm using the boltztrap code to study the thermoelectric properties of some
semiconducting materials.
I run the process and I got the results. But I have a problem; when I drew the
figure that represents the Seebeck coefficient as a function of the chemical
potential, I
Hallo Hannan,
there seems to be a big confusion about the terms Fermi energy and chemical
potential
(unfortunately sometimes this happens already in text books)
What quantity do you call "Fermi energy", "chemical potential", or most
undefined "Femi level" ?
Dear Wien2k users and developers,Hi,How can I calculate the chemical potential
using WIEN2k code?Any help will be appreciated.With best regardsMohammed
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman
Dear Gerhard;
I subtracted the value of the Fermi energy that is corresponding to this
case(the value of the Fermi energy in the case.scf file) from each values in
the column of the chemical potential, and then I got the zero at one of them.
As I understand it should be done in that way
Dear Wien2k users specially expert user of BoltzTraP,
I read many papers reporting thermoelectrical properties w.r.t. chemical
potential and saw that the Seebeck coefficient is having a symmetric curve
(above the x-axis and below x-axis) around the chemical potential (mue)=0
and its magnitude
Dear Members
Using the BoltzTraP code interfaced to WIEN2k, the output trace file
contain a variation of chemical potential as well as temperature variation
e.g from 50 to 800 K where the temperature of this range appears
repeatedly. So while plotting for a specific range of temperature from 50
The third line of case.intrans lets you specify the range of values for the
chemical potential. If the third line starts with 0.0 0.01 0.25 then it
will calculate the transport properties for a chemical potential of 0.0 +/-
0.25 in increments of 0.01 and this will be given in the 1st column
of the chemical potential. Usually in the x-axis they
have zero value for the chemical potential; for example the case of Bi2Te3 in
the main article. How do they get the zero value even though in the
Bi2Te3.trace file there no zero value for the chemical potential. Do we need to
substract a certain value
they represent the seebeck
coefficient as a function of the chemical potential. Usually in the x-axis they
have zero value for the chemical potential; for example the case of Bi2Te3 in
the main article. How do they get the zero value even though in the
Bi2Te3.trace file there no zero value
Dear Prof. Gavin Abo;
I'm so grateful to you for answering me.
But related to the first question, I almost have checked the chemical potential
coloumn in the trace file for all the examples in test directory of the
BoltzTrap and I didn't find zero value nor negative values like what is shown
why do you expect that the Seebeck is symmetric arround zero chemical potential
(whatever you assume to be the Zero)
is your density of states symmetric with respect to the middle of the band gap ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the pr
get the plots of figure of merit with respect to
chemical potential. Also the plots of seebeck coefficient w.r.t to chemical
potential is not correct.
> What may be the possible errors? Please comment and suggest solution.
> We are also attaching input file and output of boltz_plots.
>
>
>
, hannan.sa...@uv.es wrote:
Dear Gerhard; I subtracted the value of the Fermi energy that is
corresponding to this case(the value of the Fermi energy in the case.scf
file) from each values in the column of the chemical potential, and then
I got the zero at one of them. As I understand it should
A small comment: the definition of fermi energy, fermi level and chemical
potential is a question of semantics and confusion, see for instance
http://physics.stackexchange.com/questions/30922/whats-the-difference-between-fermi-energy-and-fermi-level
Since this is primarily a physics forum
Dear Prof. Gavin Abo
Yes,I have tried it and I had to increase the value of ecut and efcut
(ecut=efcut=.7), then I got zero and negative values for the chemical
potential. But when I tried to represent the seebeck coefficient as a function
of the chemical potential, I had a discontinuous curve
Dear experts
How can we find electrical conductivity using boltzTraP while in output file we
receive s/ t ? Secondly whats about chemical potential in output.
Regards
Abdul
___
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Wien@zeus.theochem.tuwien.ac.at
http
that the chemical potentials of the five
3d orbitals from the two equivalent Fe atoms is different. For example, the
chemical potential of the dxy orbital from one Fe atom is different from that
of the orther Fe atom. Can anyone give some suggetions?
Thanks a lot
56 9431 (1997).
Secondly whats about chemical potential in output.
The old posts by Greg can likely answer this question. Search the
mailing list archive [
https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=chemical+potentialx=0y=0
]. For example,
https://www.mail
Dear Wien2k users,
I was calculating the transport properties for 2D material. In my results when
I represented the seebeck coeffecient as a function of the chemical potential,
I found discontinuty in the seebeck coefficient as I have many zero values for
it at different value of the chemical
Hello,
If I understand correctly, this is not a discontinuity and the result is
correct. When the chemical potential is in the valence band (p-doping) S is
positive (transport by holes). When the chemical potential is in the conduction
band (n-doping) S is negative (transport by electrons
, or anything else.
Indeed, for metals the Fermi energy corresponds to the chemical potential (the
quantity that enters the Fermi-Dirac distribution) at Zero temperature.
but the chemical potential of a metal will also depend on temperature (Note:
the chemical potential, not the Fermi energy, depends
yes, i think its correct but you should fix your zero chemical potential,
because in doped materials the Fermi level moves into the band gap.
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr.
Yahia
the first question, I almost have checked the chemical potential
coloumn in the trace file for all the examples in test directory of the
BoltzTrap and I didn't find zero value nor negative values like what is shown
in the chemical potential x-axis in the paper of Madsen.
Also as I unders
am unable to find the value of chemical potential in
all file while in manual page no. 4 given that first column of the
case.trace file is ? (chemical potential) but I found Ef(Ry) in all output
file instead of ?. Similarly, in column 6 i found s/? instead of ?/?. And
what is the meaning of NOCALC
Ali, the thing to remember is that in a physical experiment the doping level is
independent of temperature. In semiconductors
The chemical potential is a function of temperature, and what you need to do is
interpolate the data (in case.trace) at a fixed doping level, not at fixed
chemical
In this case Ef (Fermi energy) and chemical potential (mu) are synonymous
and s/T probably stands for Sigma/Tau. The data in each column is as you
would expect.
NOCALC can be used if you are restarting a calculation and can read the
expansion coefficients from file.
I don't understand your last
We changed the Fortran code to handle both spin channels at once, to have the
output for our needs,
and to handle the chemical potential correctly, it needs to change with
temperature the same way for both spin channels, otherwise the compound would
charge itself at T>0
(it mi
stion is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien
data we should take last one (last iteration) or
first one from case.trace file in given temperature range ?. And how can we
say that* (chemical potential)?* = Ef (fermi enrgy) as you told in earlier
reply if it is synonymous then how can we calculate different transport
coefficient at different
From what I see at that link, the exchange-correlation energy is given by:
Exc = Ex + Ec (1)
The exchange-correlation potential [
http://susi.theochem.tuwien.ac.at/events/ws2015/Tran-talk_xc.pdf (slide
5) ] is:
Vxc = d(Exc)/d(rho) (2)
Plugging (1) into (2):
Vxc = d(Ex + Ec)/d(rho) (3
energy with the chemical potential that enters the
Fermi-Dirac distribution.
I guess the thing you call "Fermi-level" is never clearly in the middle of the
band gap (or only by chance),
because its position depends not only on the temperature and the doping of the
semi conducto
s when I represented the seebeck coeffecient
I do not know what is seebeck coeffecient.
asa function of the chemical potential,
I do not know how you did this.
I found discontinutyin the seebeck coefficient as I have
> many zero values for it at different value of the chemical
> poten
was calculating the transport properties for 2D material. In my results when
I represented the seebeck coeffecient as a function of the chemical potential,
I found discontinuty in the seebeck coefficient as I have many zero values for
it at different value of the chemical potentials. I don't know if
for different
chemical compositions irrespective of the starting potential, k-mest, Rkmax,
sphere radii. Most of the cases it is happening after a few structural
relaxation step. As I am getting electronic minimization smoothly within
few scf cycle, I thought that I should reduce the -fc from
# lpfac, number of latt-points per k-point
BOLTZ # run mode (only BOLTZ is supported)
0.15 # (efcut) energy range of chemical potential
800.50.0 # Tmax, temperature grid
-1# energyrange of bands given individual DOS
output
of chemical potential
-1. # energyrange of bands given individual DOS
output sig_xxx and dos_xxx (xxx is band number)
I will be highly obliged and thanks in advance.
Kind regard
Dr R P Singh
___
Wien mailing list
Wien
never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
__
On Fri, Jan 30, 2015 at 05:50:58PM +, Mohammed Abujafar wrote:
Dear Wien2k users and developers,Hi,How can I calculate the chemical
potential using WIEN2k code?Any help will be appreciated.With best
regardsMohammed
Mohammed,
The chemical potential has MANY definitions so is kind
oblem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics
input
BOLTZ run mode (only BOLTZ is supported)
.15efcut. energy range of chemical
potential aroundefermi
have never actually known what the question is."
>
>
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> __
honest with you,
> is that you have never actually known what the question is."
>
>
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Main
the
chemical potential at a fixed places (given by these concentration values)
in DOS spectrum and obtain the transport properties for corresponding
doping levels. is n't it ..?
what is the meaning of negative sign in front of concentration
values (1st line from the bottom)..? Is it represents
, #
lpfac, number of latt-points per k-pointBOLTZ # run
mode (only BOLTZ is supported)
.15 # (efcut) energy range of chemical
potential 900. 30. # Tmax,
temperature grid
-1
t; :
> 0.38314 0.0005 1.0 120.0 # Fermilevel (Ry), energygrid, energy
> span around Fermilevel, number of electrons
>
>
> 5 # lpfac, number of latt-points per k-point
>
>
> .15 # (efcut) energy range of chemical potential
>
>
>
>> 0.38314 0.0005 1.0 120.0 # Fermilevel (Ry), energygrid, energy
>> span around Fermilevel, number of electrons
>>
>>
>> 5 # lpfac, number of latt-points per k-point
>>
>>
>> .15 # (efcut) energy range of chemical pote
H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane
Reg
I don't think this is really right. With TEMP(S) the Fermi energy (Chemical
Potential) is defined as where the occupation is 0.5, which varies with
temperature provided that the gap is small enough. (Due to how it is
calculated, it is not really accurate for larger gaps.) However, in TETRA
ally known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
I must admit that I do not have any experience with the fractional Z, but it
seems that the option (b) could be better. At least it has some chemical
specificity. Maybe it is better to use Z=40.0625 to differentiate between Nb
and V?
Best regards
Oleg
h files we Can find
these values. these values are mentioned in above file as
:
0.38314 0.0005 1.0 120.0 # Fermilevel (Ry), energygrid, energy
span around Fermilevel, number of electrons
5 # lpfac, number of latt-points per k-point
.15 # (efcut) energy
lder we need
>>> some values (given below) for a file named case.intrans which is
>>> necessary. Plz help me by telling that from which files we Can find
>>> these values. these values are mentioned in above file as
>>> :
>>> 0.38314 0.0005 1.0 120.0
gt;> :
>> 0.38314 0.0005 1.0 120.0 # Fermilevel (Ry), energygrid, energy
>> span around Fermilevel, number of electrons
>>
>>
>> 5 # lpfac, number of latt-points per k-point
>>
>>
>> .15 # (efcut) energy r
latt-points
per k-point lpfac=5: five
times as many R points
are used as k points were
input
BOLTZ run mode (only BOLTZ is supported)
.15 efcut. energy ra
stitut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sha
dams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
>
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
>
Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik
chakrabarti [shamik...@gmail.com]
Gesendet: Dienst
CALC (calculate expansion
> coeff, Eq.(p1),
> NOCALC (read from file)
>
> 5lpfac, number of
> latt-points per k-point lpfac=5:
> five times as many R points
>
>
"The two calculations converged but with more than 100 iteration (bad
convergence)"
==> did you start them from scratch ? Try to run a calculation with the
unchanged inputs (regular setting of electron occupation)
then use the converged potential to run the calculations
Could you give the chemical formula? It will really help answering your
question from my side.
Cheers
Xavier
Le 27/01/2018 à 14:34, chin Sabsu a écrit :
Dear Respected Xavaier Sir
Thank you very much for detailed explanation.
My system is not having any d-d interaction (no TM element) so I
, if it was N for Si then you would
need to calculate the energy of N2 and reference to that (as it is the
chemical potential zero for N). You can do this via a single atom +
tabulated atomisation energies or by calculating N2 with your
functional.
5) If your defect involves a transition metal or f
of (without spin) one spacial variable uniquely
determines the many particle wave function of interacting electrons in
an external Coulomb potential (due to, in this case, nuclear
charges). Calculation of the spacial charge density from the wave
function by an expectation value is not a one way
process
Hello Stefaan and Muhammad
From the Wien2k UG, chapter 7.1 on lapw0, I take it that Wien2k
calculates the potential, and from that the EFG, from the TOTAL electron
density. For lapw0 explicitely including interstitials, for the
decomposition in lapw2 (chapter 7.7) explicitely only
(only BOLTZ is
supported)
0.15# efcut. energy range of
chemical potential around efermi that is used
1400. 20. # Tmax, temperature grid
-1.0# Energyrange of bands given
individual DOS
alisation it was not occurred.
[bhamu@gu CuGaO2]$ grep :WARN *.scf
CuGaO2_1.scf: :WARNING: Density Matrix or Orbital Potential has changed
CuGaO2_1.scf: :WARNING: K-list has changed
[bhamu@gu CuGaO2]$
After 5% rmt reduction I shifted O(Z) position.
Kindly comment on the queries of this email and on the link
Dear Marcelo
Another option would be to do a chemical substitution of one element far
from the probed atom, for which you want to estimate EFG, in such a way
to compensate the charge.
This will allow you to use hybrid. Indeed, EFG is a local probe and thus
using a supercell
Mailing list for WIEN2k users
Betreff: Re: [Wien] Charged cell versus virtual atom?
I must admit that I do not have any experience with the fractional Z, but it
seems that the option (b) could be better. At least it has some chemical
specificity. Maybe it is better to use Z=40.0625 to differentia
t you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
011
calculations. To really
understand what is happening you should draw the DOS and bandstructure
to see if you have band crossing at the Fermi level which could lead to
occupancy of an expected empty band. If yes, it will have an impact on
the chemical bond description and also on the phonons.
Depending
of the functional.
The method they used for that is the optimized potential model that is
sometimes also called exact exchange method.
If you check the contributions to the energy you will find that the EV
contributes a much different amount of exchange energy Ex to the
exchange-correlation energy
are you sure that your structure is correct ?
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the questi
ly a too low number of k-points
>>>
>>> did you do a calculation with PBE and was there a similar behavior ?
>>>
>>> and as usual, are you sure that your structure is correct ?
>>>
>>> Ciao
>>> Gerhard
>>>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Gu
stion is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien
on
your chemical system to get rid of them.
Pascal
On 12/12/2011 05:21, shamik chakrabarti wrote:
Dear wien2k users,
Any response of my previous mail will be very
helpful for us. Eagerly waiting for your comments.
with regards,
-- Forwarded message
Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima
Physique [physique.kar...@gmail.com]
Gesendet: Montag, 27. März
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
0.0478 >>>
chemical potential (mue): 0.5501619683
option 25 : 0.5820501038 0.0464
option 26 :0.58207007260.0464
EX/VX_EV93 EC/VC_NONE: 0.6497801651 0.0554
The above comparison confirms that option 15 gives th
0.0478 >>>
> chemical potential (mue): 0.5501619683
> option 25 : 0.5820501038 0.0464
> option 26 :0.58207007260.0464
> EX/VX_EV93 EC/VC_NONE: 0.6497801651 0.0554
>
> The above co
nd :GAP (Ry) is below:
>>
>> :FER :GAP
>> option 15 0.5740619683 0.0478 >>>
>> chemical potential (mue): 0.5501619683
>> option 25 : 0.5820501038
based on their chemical and physical properties. I assume you use
metalloids for these.
Incidentally the IUPAC gold book does not define semimetal, semi-metal or
metalloid.
Elaine A. Moore
From: Wien on behalf of Fecher,
Gerhard
Sent: 30 January 2019 09:17
apw again after replacing PBE with 15.
>
> If you use the new switches EX_... etc, and the results differ from
> earlier work, may be you have to set to the same correlation energy and
> potential (EC_xxx, VC_xxx) , that was used by Madsen
>
Sir, I do not know which switched Pof. M
earlier
work, may be you have to set to the same correlation energy and potential
(EC_xxx, VC_xxx) , that was used by Madsen
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known
dely known.
In many places within Wien2k potential and charge is partitioned between
the part inside the RMT and that outside by integrations with a finite
Fourier expansion. The finite expansion leads to Gibb's oscillations, and
if the RMTs are very close they can overlap and lead to (minor) problem
wien.ac.at/msg01508.html
[3] http://susi.theochem.tuwien.ac.at/events/ws2015/rolask_nmr.pdf
[4]
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/nmr-chemical-shift.pdf
[5]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12904.html
[6]
https://www.mail-archiv
> need to calculate the energy of N2 and reference to that (as it is the
> chemical potential zero for N). You can do this via a single atom +
> tabulated atomisation energies or by calculating N2 with your
> functional.
> 5) If your defect involves a transition metal or f electron syst
LTZ is
supported)
*.15*efcut. energy range of
chemical potential around
efermi that is used for
integrals (Eqs.(p12-p15))
*800. 50.* Tmax, temperature grid
LTZ is
supported)
*.15*efcut. energy range of
chemical potential around
efermi that is used for
integrals (Eqs.(p12-p15))
*800. 50.* Tmax, temperature grid
of the exchange-correlation potential for use in
your computational experiments. It is not truly ab-initio, it is a
heuristic approach.
On Mon, Mar 27, 2017 at 8:20 AM, karima Physique <physique.kar...@gmail.com>
wrote:
> Thank you for your answer,
>
> The two calculations converged but
Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von fatima DFT
[fatimad...@gmail.com]
Gesendet: Sonntag, 30. Juli 2017 15:24
An: A Mailing list for WIEN2k users
Betreff: R
it? Are
you shure about your structural data? Did you do structural relaxation?
Does structural relaxation influence your result of a magnetic ground
state? What about the influence of the xc-potential? Did you do eece
with LSDA or with PBE-GGA or with ...?
And what about other physical properties
it is the only solution by now, I will give it a try.
Best regards,
Marcelo
> On 24 Jan 2018, at 14:23, Xavier Rocquefelte
> <xavier.rocquefe...@univ-rennes1.fr> wrote:
>
> Dear Marcelo
>
> Another option would be to do a chemical substitution of one element far from
> the
oblem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of So
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: Wien [w
==
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von K
optimization.
And hence we really do have large forces on the structure.
d) We have used a greed of 0.2 and 0.15 both for PRATT mixing and we have
not used MSR1 mixing for mbj potential yet.
Sir, as far as the above discussion is concerned we might have our
structure wrong (need more accurate TEM
stion is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien
oblem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of So
for the total energy, and add a
background potential, which raises issues in my mind for the vacuum & Pd/Pt.
Simple approximations have ~80 total atoms, 25 unique; a more complete has
~700/190 for total/unique.
To zero'th order the two look similar, but.
--
Professor Laurence Marks
Depart
have approximations for the total energy, and add a background
potential, which raises issues in my mind for the vacuum & Pd/Pt.
Simple approximations have ~80 total atoms, 25 unique; a more complete has
~700/190 for total/unique.
To zero'th order the two look similar, but.
--
Profe
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