top of page

    Advancements in deMon2k: Theory, Development, and Applications

    About Developer Workshop

    Since 2000, the deMon Developers Workshops have provided a platform to discuss the evolution of the deMon2k software. Over time, they have evolved into a valuable scientific forum, fostering discussions with researchers experienced in diverse methods, algorithms, and programs beyond the deMon developer community. These workshops have facilitated the integration of advanced computational techniques, such as Quantum Mechanical/Molecular Mechanical (QM/MM) methodologies, real-time time-dependent density functional theory (RT-TDDFT), and auxiliary density functional theory (ADFT), enhancing the software's capabilities in simulating complex molecular systems.

    History of deMon Developer Workshop

    The deMon Developers Workshops have been a global platform for advancing computational chemistry and the deMon2k software. The journey began in Canada (2000) and continued through Mexico (2001), Switzerland (2002), Sweden (2003), Italy (2004), Germany (2005), and Canada (2006). Over the years, the workshop has brought together researchers in France (2007), India (2009), Brazil (2010), Germany (2011), China (2012), France (2013), Mexico (2014), Bulgaria (2015), China (2016), Canada (2017), Mexico (2018), and France (2019).

    In recent years, the 21st deMon Developers Workshop was held in Paris, France (2022), followed by the 22nd edition in Stockholm, Sweden (2024), organised in a hybrid format. The upcoming 23rd deMon Developers Workshop is set to take place in India (2025), continuing the tradition of fostering scientific discussions, enhancing deMon2k, and strengthening international collaborations in computational chemistry.

    About deMon2k and deMonNano

    The deMon Developers is an international group of researches dedicated to the development of the software package deMon (density of Montreal) that includes a number of quantum chemistry programs. The software emerged in the 1990’s within the research group of the Prof. (Dr.) Dennis R. Salahub in the University of Montreal. It uses the linear combination of Gaussian-type orbital (LCGTO) approach for the self-consistent solution of the Kohn-Sham (KS) DFT, auxiliary density functional theory (ADFT) and Hartree-Fock equations. The particular features of deMon2k are Quantum Mechanics (QM), Molecular Mechanics (MM) and hybrid QM/MM energy models. They can be used for structure and transition state optimization as well BOMD simulations. 

    For larger scale systems, deMonNano program provides a modern implementation of the density-functional tight-binding (DFTB) approach, including self-consistent charge (SCC), dispersion and polarization corrections, and the treatment of excited states through the DFTB-CI method. Several molecular dynamics approaches such as BOMD, Car-Parrinello, meta-dynamics, path integral and parallel tempering are also available.

    demon.png

    Mascot logo for 20th deMon workshop is Ravana.

    About Ravan

    The Ravana is the most widely known Demon of hindu  mythology.

    Ravana was a great musician and an excellent veena layer. He was a great scholar in all the six Shashtras (Shadshashtras) and four Vedas (Chaturvedi). Ravana was also a master of all the 64 types of knowledge and arts (Chatushshashthi Kalas). He was a highly learned Brahmin and a great acquirer of power with Tapas (Penance) with which he acquired the title “Brahma” and hence was called as “Raavanabrahma”. He was a great warrior that none can win a fight against him. He even wrote a dozen texts, compiled seven swaras of Samaveda and is said to have composed the great Shiva tandava strotram sung even today. It is this multifaceted talents which made people to believe that he had 10 heads and 20 hands.

    Organised by

    CSIR-National Chemical Laboratory (CSIR-NCL) Pune-411008,
    Maharashtra, India

    NCL.png
    bottom of page