ParaGauss – An HPC DFT program package for molecules and clusters. Methods, computational strategies, algorithms
25 Nov 2014 - 25 Nov 2014

Date25 November 2014, Tuesday 
Time: 2.30pm - 4.30pm
Venue: Level 17, Charles Babbage Room, 1 Fusionopolis Way, Connexis South, Singapore 138632
SpeakerAlexei Matveev, Technische Universität München, Department Chemie, Germany

Quantum chemistry relies on a wide spectrum of methods and algorithms implemented as computer programs. ParaGauss offers most popular density functional methods including local density and generalized gradient approximations (LDA, GGA), meta-GGA and hybrid density functionals. For systems containing heavy elements effective core potentials and all-electron relativistic methods with or without inclusion of spin-orbit effects are available. Point group symmetry and extensions to double groups are fully exploited. Empirical van der Waals corrections, DFT+U self-interaction correction schemes, and QM/MM embedding schemes for solid and liquid environments enlarge the applicability of ParaGauss to complex systems. For most method combinations both first-and second-order energy derivatives are available. Efficient parallelization strategies allow using of more than 2000 CPU cores for computationally demanding hybrid DFT calculations. 

This presentation will provide an overview of features and computational strategies implemented in ParaGauss and discuss recent developments, like efforts to improve the scalability of hybrid DFT and matrix operations, a toolbox for exploring potential energy surfaces, and an embedding scheme for liquid environments beyond the polarizable continuum approach.

About the Speaker
Dr. Alexei Matveev
 is a researcher at theoretical chemistry department of Technical University of Munich with 15 years of experience in the field of quantum chemistry and more than 30 publications in peer-reviewed journals and conference volumes. 

In 2003 Alexei Matveev received a PhD (Dr. rer. nat.) from the Technical University of Munich for his work on extending the Douglas-Kroll-Hess method of treating relativistic effects in heavy elements by a variational treatment of electron-electron interactions in the framework of the Density Functional Theory and a method to exploit the point group symmetry for constructing spinor bases that allow efficient representations of spin-free Hamiltonian terms in spin-orbit calculations. After that Alexei Matveev continued to work as a researcher at the same institution. He is the author of the first implementation of second energy derivatives for the Douglas-Kroll-Hess approach and an one of the first efficient local unitary transformation schemes which are becoming increasingly popular as an approximation for relativistic treatment of large systems. During this time his responsibilities included supervising local computing facilities and assisting user operations. 

He contributed as a co-author to the design and implementation of a Python toolbox to build and explore potential energy surfaces, a high-level parallel library for matrix algebra, a static scheduler for malleable tasks and a generic dynamic loading balance library. He co-authored works exploring an empiric correction scheme for spin-orbit interactions, a practical scheme for g-tensor evaluation, characterization of excitation spectra, empiric self-interaction correction scheme, and various applications of the Density Functional Theory. He is currently working on a parallel implementation of a statistical method of describing molecular solvent in combination with a quantum chemical description of the solute.

No of Participants: 32