The Michael Wormit Award

Michael Wormit

Dr. Michael Wormit (born in 1977) obtained his M.Sc. degree in Medical Physics at the University of Heidelberg. In 2004, he began his Ph.D. work in Theoretical Chemistry in the group of Prof. Andreas Dreuw at the University of Frankfurt. Upon completion of his Ph.D. summa cum laude in 2010, he was awarded a Feodor-Lynen Fellowship by the Alexander von Humboldt Foundation to perform his postdoctoral training in the group of Prof. Peter Schwerdtfeger at Massey University, Auckland, New Zealand. In 2012, he accepted a staff scientist position in the group of Prof. Andreas Dreuw at the Interdisciplinary Research Center for Scientific Computing (IWR), where he pursued his own research in addition to mentoring graduate students and Q-Chem developers. Michael contributed to the development of major Q-Chem features including design and development of the second-generation tensor library (libtensor) and the Algebraic Diagrammatic Construction (ADC) code (adcman). As one of the two architects of the libtensor project, Michael led a monumental effort involving a broad network of contributors over several years that eventually led to a new code with improved performance, optimal multi-core scaling, and a robust application program interface, facilitating future scientific developments by the Q-Chem developer community. His abilities to inspire and his talent to hold the attention of specialist and laypersons alike during his lectures were always especially striking. On March 14 of 2015, the life of Michael was cut short in a tragic accident on the Cook Islands, New Zealand. We lost a good friend, a fantastic colleague, a knowledgeable collaborator, and an excellent advisor. His life was short but he left his mark, as his work continues to make an impact to this day.

The Michael Wormit Award

The Michael Wormit Award was established to recognize excellence in the development of new methods and algorithms in electronic structure theory and the implementation of these methods in state-of-the art software within the Q-Chem open-teamware community project. The award, which is given annually, includes a certificate and a $500 prize. It commemorates the contributions of Dr. Michael Wormit, who is remembered for his contributions to many-body theory, for his leadership in the community, for his education and mentoring of junior team members, and for his infrastructure development in state-of-the-art software. With this prestigious honor we recognize the best of the best within our developer community.

Eligibility:

Any member of the Q-Chem Developer community is eligible for the award.

Selection criteria:

(i) scientific innovation;
(ii) excellence in code development;
(iii) contributions to the infrastructure and to the community of Q-Chem developers.

Nominations will be solicited annually. The selection will be performed by an ad hoc committee appointed by the Q-Chem Board of Directors. Nomination materials should include the following items:

Nomination letter including a short description of the nominee’s contributions to the code, infrastructure, and community.
Nominee’s CV
Second letter of support

Nomination materials should be sent to office@q-chem.com with the subject "Wormit Award Nomination" by December 31, 2024. The award winner will be announced soon thereafter, with the intention of recognizing the winner with a reception at an event or conference to be determined.

Michael Wormit Award Recipients

2024 Winner: Adam Rettig

The winner of the 2024 Michael Wormit Award is Adam Rettig. He is recognized for the phenomenal work he has been doing with the development of QCPBC, Q-Chem's new solid-state materials modeling package, including development of GTO-based methods, density fitting, and MPI parallelization.

Adam obtained his B.A. from Cornell University in 2018, and his Ph.D. in Professor Martin Head-Gordon's group at UC Berkeley in 2023. He is currently a postdoc in Professor Joonho Lee's group at Harvard studying electron phonon coupling and developing the PBC library of Q-Chem. Throughout his scientific career, he has worked extensively to develop fast, efficient GTO-based PBC methods for modeling solid-state systems in Q-Chem.

You can watch Adam's webinar, "Development of PBC Methods in Q-Chem," here.

2023 Winner: Adrian Dempwolff

The 2023 Michael Wormit award for outstanding Q-Chem developer goes to Adrian Dempwolff of the University of Heidelberg, for his contributions to the development of the Algebraic Diagrammatic Construction code and its extensions, as well as his steadfast support of other Q-Chem developers.

Adrian Dempwolff studied Chemistry at Heidelberg University and received his diploma degree in the group of Prof. Andreas Dreuw in 2016. After his Ph.D. studies in the same group he received his Ph.D. in Theoretical Chemistry from Heidelberg University in 2020. He has since been working as a post-doc in the group of Andreas Dreuw. His main research interest lies in the development and implementation of higher-order methods for the simulation of photochemical processes, with a special emphasis on metastable systems, as well as electron attachment and detachment.

2022 Winner: Xintian Feng

The winner of the 2022 Michael Wormit Award is Dr. Xintian Feng. Xintian is recognized for his work on Q-Chem’s core structure and functionalities, particularly EOM-CC methods, RI-based SCF, and DFT/TDDFT Hessians, as well as for his active community-building efforts including mentoring and assisting other Q-Chem developers.

Xintian graduated with a B.Sc. degree in Chemistry from the Beijing Normal University, China, in 2008. In 2011 Xintian carried out his M.Sc. thesis project, "Theoretical Study of Metal-Binding Specificity of Heme" under the direction of Prof. Ruozhuang Liu and Jianguo Yu, also at Beijing Normal Univeristy. In 2011 he joined the group of Prof. Anna Krylov at the University of Southern California, where he carried out his Ph.D. research on predictive electronic structure methods. Xintian defended his Ph. D. thesis, entitled ”Predictive Electronic Structure Methods For Strongly Correlated Systems: Method Development and Applications to Singlet Fission ,” in November 2016 with excellence. In 2017, Xintian became a postdoc with Prof. Martin Head-Gordon at the University of California at Berkeley while simultaneously working with Q-Chem. In 2019, he joined Q-Chem as a full-time Staff Scientist.

Perhaps the key thing that affects most Q-Chem users is that Xintian has been responsible for most of Q-Chem’s DFT and TDDFT performance improvements over the past several years. One part of this effort was building efficient code for RI-based DFT at the level of energies, gradients and frequencies (the latter for pure functionals only so far). While Q-Chem had simple capabilities in this direction before, Xintian’s code was carefully optimized to yield very good parallel performance, including for the OccRIK algorithm that was developed in my group, but did not scale well in parallel. Xintian’s work made this feature usable in production calculations, and he also did the corresponding gradient implementation. He also added in-core SCF features that are key to exceptionally high throughput calculations on small molecules. Turning to excited states, Xintian has added new quadrature capabilities that enable meta-GGA frequencies at the TDDFT level. This was actually a by-product of a major infrastructure development project: in so doing he added a brand-new library for numerical quadrature that exhibits good parallel scaling. It will also be sustainable because Xintian has followed programming best-practices that the developers of predecessor XC quadrature codes did not. Xintian has also been a key contributor to some exciting new features that do not yet directly impact our users, but will in the near future. This includes fast multipole method (FMM) reimplementation for QM/MM calculations, and extensive infrastructure development for Q-Chem’s new periodic boundary condition (PBC) code that will be a key future feature. Overall it should be clear that this is a great deal of code that plays an important part in QChem’s DFT software infrastructure.

In terms of community-building, Xintian has played an important role in collaborations with Q-Chem development groups, as well as helping to train young developers who are just starting off in the Q-Chem code. Xintian’s interactions with students and postdocs always demonstrate his patience, compassion, and ability to quickly tune to the correct wave length and to provide advice at the level that is appropriate to their programming level and theoretical background.

You can view Xintian's Wormit Award presentation, "RI-DFT in Q-Chem 6," here.

2021 Winner: Marta Lopez Vidal

The winner of the 2021 Michael Wormit Award is Dr. Marta Lopez Vidal. Marta is recognized for her development of critically important features for treating core-level states and related spectroscopies using the highly accurate EOM-CC framework. Marta graduated with a B.Sc. degree in Chemistry from the University of Barcelona, Spain, in 2015. She received her M.Sc. degree through the European Master in Theoretical Chemistry and Computational Modeling (EMTCCM) program. Marta carried out her M.Sc. thesis projects with Prof. Trond Saue at the Université Toulouse III - Paul Sabatier in France and with Prof. Mauro Stener at the University of Trieste in Italy. In 2017 she joined the group of Prof. Sonia Coriani at the Technical University of Denmark (DTU) in Kongens Lyngby, Denmark, where she carried out her Ph.D. research on extending EOM-CC methods to core-level states. Marta defended her Ph. D. thesis, entitled ”Development and applications of coupled-cluster methods for X-ray spectroscopy,” in November 2020 with excellence. She is currently a postdoc with Prof. Peter Knowles at the Cardiff University in Cardiff, UK. Marta is the main developer of the frozen-core core-valence-separated EOM-CC (fc-CVS EOM) framework for X-ray spectroscopy. Her work enables the efficient calculation of X-ray (core-level) absorption (XAS), emission (XES), and ionization (XPS) spectra at the coupled-cluster level for both ground and excited states. This includes tools for computing time-resolved/ transient-state X-ray absorption (TR-XAS) and transient-state X-ray photoelectron spectra (TR-XPS), the two most important spectroscopic techniques at X-FEL facilities as well as on HHG-based table-top setups. It is thanks to Marta, that among all quantum chemistry software, Q-Chem has the most extended set of many-body treatments of core-level states: CVS-EOM-IP/ EE/SF-CCSD, including properties, Dyson and natural transition orbitals, an extension to L-edges, to name a few. Marta’s developments have also provided a platform for further theory developments in other groups, such as the implementation of RIXS and Feshbach-Fano treatment of Auger decay in Krylov’s group. Marta is an active and engaged member of the Q-Chem developer community: in addition to multiple scientific collaborations, she is documenting and fixing bugs and has taught junior members of Prof. Coriani’s group how to code in Q-Chem.

2020 Winner: Yuezhi Mao

Dr. Yuezhi Mao, one of the two 2020 Michael Wormit Award winners, was recognized for his unparalleled work on Q-Chem’s infrastructure, his commitment to code maintenance, his selfless assistance to other Q-Chem developers, as well as for his important technical contributions.

Yuezhi received his B.Sc. in Materials Chemistry from Peking University in 2012, then moved to Berkeley to study with Prof. Martin Head-Gordon, completing a Ph.D. degree in 2017. He is currently a postdoctoral scholar in the group of Prof. Tom Markland at Stanford University.

Yuezhi's main scientific contributions include: (i) the development and implementation of a method that enables density functional theory (DFT) calculations to approach the complete-basis limit without explicitly performing self-consistent field updates in large atomic orbital basis sets; and (ii) contributions to the development of the second-generation energy decomposition analysis (EDA) using absolutely localized molecular orbitals (ALMOs).

Yuezhi has developed critical infrastructure for Q-Chem, namely fragment methods and gen_scfman. This infrastructure has facilitated implementation of advanced features including the second-generation ALMO-EDA, the adiabatic EDA, improvements SCF convergence techniques, and more. In recent years he is probably responsible for more bug fixes than anyone outside of Q-Chem’s scientific staff. In addition to collaborations within advisors’ research groups, he has collaborated with Prof. Yihan Shao, Prof. Teresa Head-Gordon and Prof. Shaama M. Sharada.

2020 Winner: Pavel Pokhilko

Dr. Pavel Pokhilko, one of two 2020 Michael Wormit Award winners, has made substantial contributions to the base Q-Chem code and has been actively engaged in the developer community. He has helped less-experienced developers to navigate Q-Chem infrastructure and the ccman2 code in particular, including outside collaborators in the groups of Profs. Sonia Coriani, Paul Zimmerman, and David Casanova. Pavel has also been diligent in finding, documenting, and fixing bugs.

Pavel joined Prof. Anna Krylov's group at USC in 2015, after completing his B.Sc. and M.Sc. degrees (with Honors) in the Dept. of Chemistry at Moscow State University, supplemented by advanced coursework at the Moscow Institute of Physics and Technology. He defended his Ph.D. in May 2020 and is currently a postdoctoral scholar in the group of Prof. Dominika Zgid at the University of Michigan.

Pavel has made major scientific contributions in the following domains: (i) implementation of advanced algorithms for high-performance computing; (ii) development of theoretical approaches for spin-related phenomena; (iii) applications of electronic structure to complex open-shell species relevant to astrochemistry, combustion, and quantum computing.

Pavel's contributions to the Q-Chem code include: (i) Extension of libtensor and ccman2 to enable single- and mixed-precision CC and EOM-CC calculations. (ii) Anstaz-agnostic implementation of spin-orbit couplings via Wigner-Eckart theorem and libqints. (iii) Implementation of angular momentum integrals in libqints. (iv) Frozen Natural Orbital approximation for open-shell systems. (v) New localization library: libloco/genloc.

2019 Winner: Joonho Lee

The 2019 winner of the Michael Wormit Award was Dr. Joonho Lee. Joonho is recognized for his significant contributions to increasing the modularity of the Q-Chem infrastructure. His efforts have laid the groundwork for future development of periodic DFT in Q-Chem.

Joonho received B.Sc. degrees in Chemistry and Physics from Pohang University of Science & Technology in South Korea, in 2013, and a M.Sc. degree from CalTech in 2015. From 2015–2019 he worked in the research group of Prof. Martin Head-Gordon at Berkeley. For his 2019 Ph.D. thesis, Joonho was awarded the 2020 Justin Jankunas Doctoral Dissertation Award in Chemical Physics from the American Physical Society. Currently, Joonho is a postdoctoral research associate in the group of Prof. David Reichman at Columbia University.

Joonho’s main scientific contributions include: (i) orbital-optimized MP2 methods; (ii) CCVB-SD method for strong correlation; and (iii) periodic DFT. His implementation of periodic DFT in Q-Chem is a significant step towards much-needed functionality. Joonho has also made significant contributions to core functionality within Q-Chem, creating highly modular routines that are now used routinely by other developer groups.

2018 Winner: Alec White

The 2018 winner of the Michael Wormit Award was Dr. Alec White, recognized for a combination of his scientific excellence, code development skills, major contributions to the Q-Chem code infrastructure, and spirit of collaboration.

Alec graduated in 2012 from Whitman College and began his Ph.D. studies in 2012, under the joint supervision of Prof. Martin Head-Gordon at UC-Berkeley and Dr. William McCurdy at Lawrence-Berkeley National Laboratory. He received a Ph.D. in 2017 and is currently a postdoctoral researcher with Prof. Garnet Chan at Caltech.

Alec has made significant contributions to the theory of resonance states, extending the range of applicability of standard electronic structure methods to metastable resonances through the use of complex-valued Gaussian orbital basis sets.

Alec has made major contributions to libqints, Q-Chem's next-generation integral code. Besides extending the code to complex-valued Gaussian basis functions, he implemented the Taketa–Huzinaga–O-ohata algorithm for one-electron integrals, the Dupuis-Rys-King algorithm for electron repulsion integrals, and contributed to the implementation of the Head-Gordon–Pople algorithm for electron repulsion integrals. Alec also contributed to restructuring and developing the gen_scfman object-oriented SCF module.

2017 Winner: Andrew Gilbert

The 2017 winner of the Michael Wormit Award was Dr. Andrew Gilbert, recognized for numerous contributions to Q-Chem infrastructure including the design and development of the graphical user interface IQmol. Andrew has received his B.Sc. degree in Chemistry and Mathematics (with Honors) from Massey University (New Zealand) in 1996. From 1997–2001 he studied with Prof. Peter Gill at Cambridge University He currently holds a joint appointment between the University of Sydney (Australia) and Q-Chem, Inc.

Andrew’s scientific contributions include the Maximum Overlap Method (MOM) and perturbative methods for approaching the basis-set limit, which constitute a key part of the density-functional “triple-jumping” paradigm. As a long-time research scientist in Prof. Gill’s group, he has mentored an entire generation of Q-Chem developers and is singularly responsible for the IQmol user interface.

2016 Winner: Evgeny Epifanovsky

The winner of the inaugural 2016 Michael Wormit Award was Dr. Evgeny Epifanovsky, recognized for his impressive track record of scientific and code-development accomplishments and for his contributions to programming infrastructure, community building, and education of the Q-Chem developer community.

Evgeny has received his B.Sc. and M.Sc. degrees from the Moscow State University and his Ph.D. degree from USC (with Prof. Anna Krylov). Currently, Evgeny is the Chief Operating Officer of Q-Chem, Inc.