Technische Universität Braunschweig
  • Study & Teaching
    • Beginning your Studies
      • Prospective Students
      • Degree Programmes
      • Application
      • Fit4TU
      • Why Braunschweig?
    • During your Studies
      • Fresher's Hub
      • Term Dates
      • Courses
      • Practical Information
      • Beratungsnavi
      • Additional Qualifications
      • Financing and Costs
      • Special Circumstances
      • Health and Well-being
      • Campus life
    • At the End of your Studies
      • Discontinuation and Credentials Certification
      • After graduation
      • Alumni
    • For Teaching Staff
      • Strategy, Offers and Information
      • Learning Management System Stud.IP
    • Contact
      • Study Service Centre
      • Academic Advice Service
      • Student Office
      • Career Service
  • Research
    • Research Profile
      • Core Research Areas
      • Clusters of Excellence at TU Braunschweig
      • Research Projects
      • Research Centres
      • Professors‘ Research Profiles
    • Early Career Researchers
      • Support in the early stages of an academic career
      • PhD-Students
      • Postdocs
      • Junior research group leaders
      • Junior Professorship and Tenure-Track
      • Habilitation
      • Service Offers for Scientists
    • Research Data & Transparency
      • Transparency in Research
      • Research Data
      • Open Access Strategy
      • Digital Research Announcement
    • Research Funding
      • Research Funding Network
      • Research funding
    • Contact
      • Research Services
      • Academy for Graduates
  • International
    • International Students
      • Why Braunschweig?
      • Degree seeking students
      • Exchange Studies
      • TU Braunschweig Summer School
      • Refugees
      • International Student Support
      • International Career Service
    • Going Abroad
      • Studying abroad
      • Internships abroad
      • Teaching and research abroad
      • Working abroad
    • International Researchers
      • Welcome Support for International Researchers
      • Service for Host Institutes
    • Language and intercultural competence training
      • Learning German
      • Learning Foreign Languages
      • Intercultural Communication
    • International Profile
      • Internationalisation
      • International Cooperations
      • Strategic partnerships
      • International networks
    • International House
      • About us
      • Contact & Office Hours
      • News and Events
      • International Days
      • 5th Student Conference: Internationalisation of Higher Education
      • Newsletter, Podcast & Videos
      • Job Advertisements
  • TU Braunschweig
    • Our Profile
      • Aims & Values
      • Regulations and Guidelines
      • Alliances & Partners
      • The University Development Initiative 2030
      • Facts & Figures
      • Our History
    • Career
      • Working at TU Braunschweig
      • Vacancies
    • Economy & Business
      • Entrepreneurship
      • Friends & Supporters
    • General Public
      • Check-in for Students
      • CampusXperience
      • The Student House
      • Access to the University Library
    • Media Services
      • Communications and Press Service
      • Services for media
      • Film and photo permits
      • Advices for scientists
      • Topics and stories
    • Contact
      • General Contact
      • Getting here
  • Organisation
    • Presidency & Administration
      • Executive Board
      • Designated Offices
      • Administration
      • Committees
    • Faculties
      • Carl-Friedrich-Gauß-Fakultät
      • Faculty of Life Sciences
      • Faculty of Architecture, Civil Engineering and Environmental Sciences
      • Faculty of Mechanical Engineering
      • Faculty of Electrical Engineering, Information Technology, Physics
      • Faculty of Humanities and Education
    • Institutes
      • Institutes from A to Z
    • Facilities
      • University Library
      • Gauß-IT-Zentrum
      • Professional and Personnel Development
      • International House
      • The Project House of the TU Braunschweig
      • Transfer Service
      • University Sports Center
      • Facilities from A to Z
    • Equal Opportunity Office
      • Equal Opportunity Office
      • Family
      • Diversity for Students
  • Search
  • Quicklinks
    • People Search
    • Webmail
    • cloud.TU Braunschweig
    • Messenger
    • Cafeteria
    • Courses
    • Stud.IP
    • Library Catalogue
    • IT Services
    • Information Portal (employees)
    • Link Collection
    • DE
    • EN
    • Bluesky
Menu
  • Organisation
  • Faculties
  • Faculty of Life Sciences
  • Institutes
  • Physical and Theoretical Chemistry
  • Theoretical Chemistry
Logo Institut für Physikalische und Theoretische Chemie der TU Braunschweig

Software

Own Software Developments

PyADF

Logo THC

In typical applications of quantum chemistry, a single or a few calculations are usually not sufficient. Instead, more complicated workflows are needed, in which a series of interrelated computational tasks is performed. In particular multiscale simulations, which combine different levels of accuracy, require a large number of individual calculations that depend on each other.

To automate such workflows, we have developed PyADF, a scripting framework for quantum chemistry. It handles all steps necessary in a typical workflow in quantum chemistry and is easily extensible. PyADF is written in the Python programming language and is interfaced to a number of different program packages, most importantly ADF, Dalton, Dirac, and NWChem.

Download PyADF

Version 1.2 (Feb 2019), PyADF Release v1.2

Some information on PyADF can be found here:

Poster descriping an early version PyADF (2007)
Paper describing PyADF


LocVib/MoViPac

The calculation of vibrational spectra of large (bio-)molecules is not only demanding in terms of computational resources, but the resulting spectra are also difficult to analyze: Many close-lying normal modes contribute to each observed peak, and each of these normal modes is usually delocalized over the whole molecule.

To address this problem, we have developed an methodology for localizing normal modes and have shown how this makes an intuitive analysis of calculated vibrational spectra of polypeptides and proteins possible.

LocVib is a set of Python scripts for performing such an analysis in terms of localized vibrations.

LocVib will be released soon

An initial version is included in the release of MoViPac (Download at ETH Zurich)


Vibrations

Coming soon...

 

Contributions to Quantum-Chemical Program Packages

Amsterdam Density Functional

ADF is a program package for density-functional theory (DFT) calculations, developed in a number of research groups worldwide.

Over the past years, we have contributed mainly to the implementation of the frozen-density embedding (FDE) scheme in ADF. The new implementation that became available in ADF2007, allows for a very flexible setup employing many fragments that can each be treated using different levels of accuracy.

In addition, we have developed implemented a scheme for embedding a wave-function theory (WFT) based description in a DFT environment. This WFT-in-DFT embedding implementation currently relies on ADF for the DFT part as well as for calculating the embedding potential.

ADF Website at Scientific Computing and Modeling (SCM)
Paper describing the FDE implementation in ADF
Paper describing WFT-in-DFT embedding with ADF


DIRAC

Logo THC

DIRAC is a quantum-chemical program package for relativistic electronic structure calculations. It is developed by researchers from all over the world and is freely available to academic users.

Together with Andre Gomes (Lille) and Lucas Visscher (Amsterdam) we are working on the implementation of embedding schemes in DIRAC, that allow to include the effect of an environment described with density-functional theory in the very accurate relativistic calculations possible with DIRAC.

DIRAC program website
Paper describing WFT-in-DFT embedding in DIRAC

Photo credits on this page

Research

Research Groups
Bauerecker Group
Hohm Group 
Jacob Group
Maul Group
Proppe Group
Tschierlei Group 
Walla Group

Associated Groups
Muñoz Group (GRS)

Emeriti
Becker Group
Gericke Group

Institute

Personnel
Institute Director
Executive Board
Staff

Facilities
Workshop
School lab (G)
Agnes Pockels lab

Documents
Institute Rules (G)
Operation Manuals
Laser safety
Emergency leaflet

 

Service

Campus Map (G)
Events Calendar (G)
TU Public Announcements
Whistle Blowing (G)

Ticket GITZ (G)
Ticket Facilities Management (G)
Energy Web Portal (G)

(G) German only

Contact

Technische Universität Braunschweig
Institute of Physical und Theoretical Chemistry

Gaußstraße 17
38106 Braunschweig
P. O. Box 3329
38023 Braunschweig
Germany
Phone +49 531 3915325

In case of emergency

© Technische Universität Braunschweig
Legal Notice Privacy Accessibility

TU Braunschweig uses the software Matomo for anonymised web analysis. The data serve to optimise the web offer.
You can find more information in our data protection declaration.