From owner-chemistry;at;ccl.net Thu Jan 26 23:16:01 2017 From: "Thomas Manz thomasamanz|a|gmail.com" To: CCL Subject: CCL: interesting article in Science on DFT Message-Id: <-52614-170126224238-1506-HyxlUMr9GwztrU6OcNDEUQ===server.ccl.net> X-Original-From: Thomas Manz Content-Type: multipart/alternative; boundary=001a113778c6768fee05470b411f Date: Thu, 26 Jan 2017 20:42:31 -0700 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz-$-gmail.com] --001a113778c6768fee05470b411f Content-Type: text/plain; charset=UTF-8 Hi Susi, Thanks for pointing that out. I agree with many of your critiques on the Science article. It would be interesting if someone would do a more rigorous study comparing more functionals with proper comparisons of both energies and electron distributions for a diverse set of materials. One of the things that I struggle with is that with so many newly developed DFT functionals in recent years, I have no idea which of them actually perform well across diverse materials. A study that compares not only energetics, but also computed electron densities, across diverse materials (molecules, solids, transition states, etc.) could be extremely valuable for figuring out which recently developed functionals actually perform well. One of the things the Science article claims is that the recent functionals are getting worse on the electron densities, but as you have pointed out, we don't necessarily know whether this is truly the case. Particularly, because the Science article tested such a limited set of materials (i.e., single closed shell atoms and atomic cations) for the densities but cited energies for entirely different material types, and as you pointed out the functionals tested omitted many recent approaches developed by diverse research groups. It would be great if someone could do a more rigorous and inclusive study. Tom On Thu, Jan 26, 2017 at 2:56 PM, Susi Lehtola susi.lehtola * alumni.helsinki.fi wrote: > > Sent to CCL by: Susi Lehtola [susi.lehtola---alumni.helsinki.fi] > On 01/26/2017 10:16 AM, Thomas Manz thomasamanz_._gmail.com wrote: > >> A recent issue of Science contained an interesting article "Density >> functional theory is >> straying from the path toward the exact functional"[1]. >> > > This has already been discussed on the list in the thread > "DFT discovers it's recapitulating QSAR" > > I'd like to repeat my arguments in > http://www.ccl.net/cgi-bin/ccl/message-new?2017+01+06+006 > > that you could rewrite the result of the study as a much less catching > "Minnesota functionals fail to reproduce electron density in small atoms > and cations" > -- > ----------------------------------------------------------------------- > Mr. Susi Lehtola, PhD Chemist Postdoctoral Fellow > susi.lehtola|-|alumni.helsinki.fi Lawrence Berkeley National Laboratory > http://www.helsinki.fi/~jzlehtol USA > -----------------------------------------------------------------------http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/chemistr > y/announcements/conferences/> > > --001a113778c6768fee05470b411f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Susi,

Thanks for pointing that out. = I agree with many of your critiques on the Science article.
It wo= uld be interesting if someone would do a more rigorous study comparing more= functionals with proper comparisons of both energies and electron distribu= tions for a diverse set of materials.
One of the things that I st= ruggle with is that with so many newly developed DFT functionals in recent = years, I have no idea which of them actually perform well across diverse ma= terials.
A study that compares not only energetics, but also comp= uted electron densities, across diverse materials (molecules, solids, trans= ition states, etc.) could be extremely valuable for figuring out which rece= ntly developed functionals actually perform well.

= One of the things the Science article claims is that the recent functionals= are getting worse on the electron densities, but as you have pointed out, = we don't necessarily know whether this is truly the case. Particularly,= because the Science article tested such a limited set of materials (i.e., = single closed shell atoms and atomic cations) for the densities but cited e= nergies for entirely different material types, and as you pointed out the f= unctionals tested omitted many recent approaches developed by diverse resea= rch groups.

It would be great if someone could do = a more rigorous and inclusive study.

Tom

On Thu, Jan 26, 2017 = at 2:56 PM, Susi Lehtola susi.lehtola * alumni.helsinki.fi <owner-chemistry=-=ccl.net> wr= ote:

Sent to CCL by: Susi Lehtola [susi.lehtola---alumni.helsink<= wbr>i.fi]
On 01/26/2017 10:16 AM, Thomas Manz thomasamanz_._gmail.com wrote:
A recent issue of Science contained an interesting article "Density functional theory is
straying from the path toward the exact functional"[1].

 This has already been discussed on the list in the thread
=C2=A0"DFT discovers it's recapitulating QSAR"

I'd like to repeat my arguments in
http://www.ccl.net/cgi-bin/ccl/messa= ge-new?2017+01+06+006

that you could rewrite the result of the study as a much less catching &quo= t;Minnesota functionals fail to reproduce electron density in small atoms a= nd cations"
--
-----------------------------------------------------------------= ------
Mr. Susi Lehtola, PhD=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Chemis= t Postdoctoral Fellow
susi.lehtola|-|alumni.helsinki.fi=C2=A0 =C2=A0Lawrence Berkeley Na= tional Laboratory
http://www.helsinki.fi/~jzlehtol=C2=A0 USA
-----------------------------------------------------------------= ------



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