From owner-chemistry@ccl.net Thu Nov 3 05:50:00 2016 From: "Schleife, Andre schleife:_:illinois.edu" To: CCL Subject: CCL: APS March Meeting 2017, Focus Topic Message-Id: <-52473-161103054917-9794-oKVz50rHkQRry6MDf1ml2g:-:server.ccl.net> X-Original-From: "Schleife, Andre" Content-ID: Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 3 Nov 2016 09:49:09 +0000 MIME-Version: 1.0 Sent to CCL by: "Schleife, Andre" [schleife_+_illinois.edu] Dear colleagues, The deadline for abstract submission to the APS March Meeting (March 13-17, 2017 - New Orleans, LA) is approaching quickly: Next Friday, 11/11, at 5 pm EST! We would like to highlight again the Focus Topic "First-Principles Modeling of Excited-State Phenomena in Materials", organized by Noa Marom, Andre Schleife, Volker Blum, and Emmanouil Kioupakis (cross-listed as 16.1.6, 5.1.8, 12.1.8, and 14.1.3): https://www.aps.org/units/dcomp/meetings/focus-topics.cfm Our invited Speakers are: * Fabien Bruneval, * Alfredo Correa, * Claudia Draxl, * Mark Hybertsen, * Bartomeu Monserrat, * Oleg Prezhdo Many properties of functional materials, interfaces, and nano-structures derive from electronic excitations. These processes determine properties such as ionization potential and electron affinity, optical spectra and exciton binding energies, electron-phonon coupling, charge transition levels, and energy level alignment at interfaces. Hot carriers in semiconductors and nanostructures are generated, transition between excited states, transfer energy to the lattice, and recombine with each other. A proper description of electronic excitations requires theoretical approaches that go beyond ground state density functional theory. Advances in high performance computing and scalable implementations in several popular electronic structure packages enable further progress. While sophisticated calculations are accessible for many users and feasible for large, complex systems, these methods require cutting-edge expertise in order to successfully interpret experiments. This focus topic is dedicated to recent advances in many-body perturbation theory and electron-ion dynamics methods for electronic excitations: challenges, scalable implementations in electronic structure codes, and applications to functional materials, interfaces, molecules, and nano-structures. It aims to attract researchers working on the nexus of electronic and optical properties of materials, hot electron dynamics, and device physics. This FT is a merge of the two 2016 FTs "Many-Body Perturbation Theory for Electronic Excitations in Materials" and "Theory and Simulation of Excited-state Phenomena in Semiconductors and Nanostructures". If you are working in these fields of research, please consider submitting your contributed abstract to our focus session! Apologies for cross-posting, but a strong showing from the community will ensure the FT's success and continuity. With best regards, Noa Marom, Andre Schleife, Volker Blum, Emmanouil Kioupakis. From owner-chemistry@ccl.net Thu Nov 3 07:14:00 2016 From: "Jan Jensen compchemhighlights{:}gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlight: October issue Message-Id: <-52474-161103051431-8233-U1omvh3cYTJlDvON0M9U2w**server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary=f403045e222ae22420054061fb64 Date: Thu, 3 Nov 2016 10:14:25 +0100 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights__gmail.com] --f403045e222ae22420054061fb64 Content-Type: text/plain; charset=UTF-8 The October issue of Computational Chemistry Highlights is out. CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here . Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen: Automatic chemical design using a data-driven continuous representation of molecules More examples of structure determination with computed NMR chemical shifts Expanding DP4: application to drug compounds and automation Interested in more? There are many ways to subscribe to CCH updates . Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily --f403045e222ae22420054061fb64 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

The October issue of=C2=A0<= a href=3D"http://www.compchemhighlights.org/2016_10_01_archive.html">Comput= ational Chemistry Highlights=C2=A0is out.


CCH is an=C2=A0overlay journal=C2=A0that iden= tifies the most important papers in computational and theoretical chemistry= published in the last 1-2 years. CCH is not affiliated with any publisher:= it is a free resource run by scientists for scientists.=C2=A0You can read more about it here.


Table of content fo= r this issue features contributions from CCH editors Steven Bachrach and Ja= n Jensen:


Automatic chemical design using a data-driven = continuous representation of molecules

More exa= mples of structure determination with computed NMR chemical shifts

<= /div>


Expanding DP4: applic= ation to drug compounds and automation

=

Interested in more?=C2=A0There are many ways to s= ubscribe to CCH updates.


Also, for your daily computational chemistry fix subscribe to= =C2=A0Computational Chem= istry Daily

--f403045e222ae22420054061fb64-- From owner-chemistry@ccl.net Thu Nov 3 07:49:01 2016 From: "Henrique C. S. Junior henriquecsj**gmail.com" To: CCL Subject: CCL:G: Software announcement: Release of PUPIL v3.1 Message-Id: <-52475-161103065324-20978-TQG0Wh3ZoJEEHk3aykjpKw\a/server.ccl.net> X-Original-From: "Henrique C. S. Junior" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_CY4PR14MB1397F456E55E304DC28C30A6BFA30CY4PR14MB1397namp_" Date: Thu, 03 Nov 2016 03:53:16 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Henrique C. S. Junior" [henriquecsj(_)gmail.com] --_000_CY4PR14MB1397F456E55E304DC28C30A6BFA30CY4PR14MB1397namp_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Thank you, Juan. I was waiting for this! The compilation is finishing smoothly on Fedora 24. ---------- Henrique C. S. Junior Mestre em Qu=EDmica Inorg=E2nica - UFRRJ Qu=EDmico Industrial - UFRRJ Centro de Processamento de Dados - PMP ________________________________ > From: owner-chemistry+henriquecsj=3D=3Dgmail.com{}ccl.net on behalf of Juan Torras joan.torras]~[u= pc.edu Sent: Wednesday, November 2, 2016 6:40:31 PM To: Silva Junior, Henrique Castro Subject: CCL:G: Software announcement: Release of PUPIL v3.1 Sent to CCL by: "Juan Torras" [joan.torras|a|upc.edu] We are pleased to announce the release of PUPIL 3.1. PUPIL (Program for User Package Interface and Linking), is a software envir= onment that allows users and developers to link quickly and efficiently tog= ether multiple software packages in a fully automated multi-scale simulatio= n under the QM/MM-MD approach. - Graphic User Interface to build the main simulation inputfile. - Simulation Manager to lead the multi-scale simulation between differe= nt Calculation Units. - Long-range electrostatics based in Ewald-summations. - Multiple active zone QM/MM-MD (maz-QM/MM-MD approach) - Interface with Amber v10 up to v16 - Interface with DL_CLASS v1.9 (DL_POLY) - Interface with Gaussian03 and 09 - Interface with deMon2k v4.3.8 - Interface with NWChem v6.1.1, and v6.3 up to v6.6 - Interface with Siesta v4.0 (Start/Stop and CycleQM behaviors) - Interface with mndo97 - Interface with MOPAC2016 - Interface with ORCA 3.0.3 - stubMD. Stub program for interface sample and testing playing a Molec= ular Dynamics Calculation Unit role. - stubQM. Stub program for interface sample and testing, playing a Cycl= e Quantum Mechanics Calculation Unit role. - stubDI. Stub program for interface sample and testing,playing an exte= rnal Domain Identifier Calculation Unit role. Generation of multiple QM reg= ions for testing. New Features: - Multiple active zone QM/MM-MD implementation (maz-QM/MM-MD approach). - Runtime load-balancing manager among different QM regions in maz-QM/M= M-MD approach. - New PUPIL-MOPAC interface. - New PUPIL-ORCA interface. For full details of PUPIL's features and capabilities, visit our web page: http://pupil.sourceforge.net/ The PUPIL Team. -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_CY4PR14MB1397F456E55E304DC28C30A6BFA30CY4PR14MB1397namp_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Thank you, Juan. I was waiting for this!

The compilation is finishing smoothly on Fedora 24.


----------
Henrique C. = S. Junior
Mestre em = Qu=EDmica Inorg=E2nica - UFRRJ
= Qu=EDmico Industrial - UFRRJ
Centro de = Processamento de Dados - PMP
From: owner-chemistry+= ;henriquecsj=3D=3Dgmail.com{}ccl.net <owner-chemistry+henriquecsj=3D= =3Dgmail.com{}ccl.net> on behalf of Juan Torras joan.torras]~[upc.edu <owner-chemistry{}ccl.net>
Sent: Wednesday, November 2, 2016 6:40:31 PM
To: Silva Junior, Henrique Castro
Subject: CCL:G: Software announcement: Release of PUPIL v3.1
 

Sent to CCL by: "Juan  Torras" [joan.torras|a|upc.edu]

We are pleased to announce the release of PUPIL 3.1.

PUPIL (Program for User Package Interface and Linking), is a software envir= onment that allows users and developers to link quickly and efficiently tog= ether multiple software packages in a fully automated multi-scale simulatio= n under the QM/MM-MD approach.

    - Graphic User Interface to build the main simulation in= putfile.
    - Simulation Manager to lead the multi-scale simulation = between different Calculation Units.
    - Long-range electrostatics based in Ewald-summations.     - Multiple active zone QM/MM-MD (maz-QM/MM-MD approach)<= br>     - Interface with Amber v10 up to v16
    - Interface with DL_CLASS v1.9 (DL_POLY)
    - Interface with Gaussian03 and 09
    - Interface with deMon2k v4.3.8
    - Interface with NWChem v6.1.1, and v6.3 up to v6.6
    - Interface with Siesta v4.0 (Start/Stop and CycleQM beh= aviors)
    - Interface with mndo97
    - Interface with MOPAC2016
    - Interface with ORCA 3.0.3
    - stubMD. Stub program for interface sample and testing = playing a Molecular Dynamics Calculation Unit role.
    - stubQM. Stub program for interface sample and testing,= playing a Cycle Quantum Mechanics Calculation Unit role.
    - stubDI. Stub program for interface sample and testing,= playing an external Domain Identifier Calculation Unit role. Generation of = multiple QM regions for testing.

New Features:

   -  Multiple active zone QM/MM-MD implementation (maz-QM/M= M-MD approach).
   -  Runtime load-balancing manager among different QM regi= ons in maz-QM/MM-MD approach.
   -  New PUPIL-MOPAC interface.
   -  New PUPIL-ORCA interface.

For full details of PUPIL's features and capabilities, visit our web page:<= br>
http://pupil.sourceforge.net/=


       The PUPIL Team.



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