News
Jiachen's Paper Published in PRL (Nov 2024)
Congratulations to Jiachen on his recent publication in Phys. Rev. Lett.! In this work, we have proposed a new quantum embedding formalism, interacting-bath dynamical embedding theory (ibDET), which combines the strengths of dynamical mean-field theory (a popular embedding method in condensed matter physics) and local correlation methods (successful in quantum chemistry) to achieve systematically improvable, quantitative description of electron correlation in solids. This work was selected as Editors' Suggestion and featured in the Physics Magazine with a great viewpoint article.
Jiachen's Paper Published in JCTC (Sep 2024)
Congratulations to Jiachen on his recent publication in J. Chem. Theory Comput.! In this work, we have extended the capability of our recently-developed periodic ppRPA approach for simulating correlated excited states of point defects in solids, while proposing a natural transition orbital scheme to analyze the multireference character of the defect states.
Chaoqun Zhang Joined the Group (Sep 2024)
Welcome to Chaoqun Zhang, who recently joined the group as a postdoctoral researcher! Chaoqun came to us from Johns Hopkins University, where he received his PhD degree under the guidance of Prof. Lan Cheng.
Pen Won T.F. Cooke Teaching Award (Aug 2024)
Congratulations to Pen for winning the T.F. Cooke Teaching Award from Yale Department of Chemistry! The award was established to recognize excellence as a teaching assistant.
Jiachen Won Pariser Best Poster Award at ACTC (Jun 2024)
Congratulations to Jiachen for winning the Pariser Best Poster Award at the American Conference on Theoretical Chemistry (ACTC 2024) held at UNC Chapel Hill. He was given the opportunity to present his work in Green's function embedding for solids as the only non-faculty speaker at the meeting. Big thanks to ACTC organizers and poster judges for recognizing our work!
Christian Won NSF GRFP and DOD NDSEG Fellowships (Apr 2024)
Congratulations to Christian for winning the NSF Graduate Research Fellowship and the DOD National Defense Science and Engineering Graduate Fellowship! We look forward to the innovative contributions he will make at the intersection of quantum many-body theory and machine learning. Way to go, Christian!
Jiachen's Paper Published in JPCL (Mar 2024)
Congratulations to Jiachen on his recent publication in J. Phys. Chem. Lett.! In collaboration with Weitao Yang's group at Duke, we proposed a low-cost particle-particle random phase approximation approach for simulating point defects in solids, a promising platform for realizing quantum technologies. We find our method predicts accurate excitation energies, with only a small computational overhead compared to ground-state DFT calculation.
Jincheng's Paper Published in ACS Catalysis (Mar 2024)
Congratulations to Jincheng on his recent publication in ACS Catalysis! We developed an efficient quantum embedding strategy to enable high-level CCSD(T) simulation of heterogeneous single-atom electrocatalysis, which allows us to quantitatively investigate the impact of applied potential and active-site environment on catalytic activity and selectivity.
Tianyu Joined JCTC Early Career Advisory Board (Jan 2024)
Tianyu was recently selected to the inaugural early career advisory board of the Journal of Chemical Theory and Computation (JCTC). Excited for this opportunity to contribute to the development of one of our favorite journals!
Christian, Chris, and Jiachen's Paper Published in JCTC (Dec 2023)
Congratulations to Christian, Chris, and Jiachen on their recent publication in JCTC! In this work, we propose a machine learning framework for predicting many-body Green's functions of molecules, from which accurate photoemission spectra can be extracted. Stay tuned for exciting follow-up work in the near future!
Tianyu Received AFOSR Young Investigator Award (Dec 2023)
Tianyu has received the 2024 AFOSR Young Investigator Award! This award will provide a three-year fund to support our work in developing many-body quantum chemistry methods for modeling heterogeneous catalysis on metallic surfaces. Congratulations to the group!
Tianyu Received NSF CAREER Award (Dec 2023)
Tianyu has received a five-year CAREER Award from the NSF to support the group's work in developing a many-body Green's function framework for simulating photoemission and optical spectra of materials. Congratulations to the group!
New Members Joined the Group (Dec 2023)
Welcome to three first-year graduate students, Pen Chang, Sander Cohen-Janes, and Christopher Hillenbrand, who have officially joined the group recently! Two undergraduate students, Sebastien Lowy and Jessica Liu, also joined the group this semester. Welcome!
Jiachen Received Postdoc Fellowship (Sep 2023)
Jiachen was awarded a Tony Massini Postdoctoral Fellowship in Data Science from Yale University. Congratulations Jiachen!
Katelyn Received NSF GRFP (Mar 2023)
Congratulations to Katelyn on being awarded the NSF graduate research fellowship! Looking forward to her future work in simulating electronic structure of solid-liquid interfaces!
Jincheng's Paper Published on JCP (Dec 2022)
Jincheng's paper entitled "Gaussian-based quasiparticle self-consistent GW for periodic systems" is now published on J. Chem. Phys.!
Christian Venturella Joined the Group (Nov 2022)
Christian Venturella joined the group as a first-year graduate student. He obtained his bachelor's degree in chemistry from Princeton University and plans to work on machine learning methods for correlated quantum chemistry simulations. Welcome Christian!
Katelyn's Paper Published on JPCL (Sep 2022)
Katelyn's work on periodic coupled-cluster Green's function for photoemission of realistic solids is now published on J. Phys. Chem. Lett.!
Jincheng's Paper Posted on arXiv (Sep 2022)
Jincheng's work on periodic Gaussian-based quasiparticle self-consistent GW is posted on arXiv. Congratulations Jincheng!
Katelyn's Paper Posted on arXiv (Aug 2022)
Our lab's first paper, "Periodic Coupled-Cluster Green's Function for Photoemission Spectra of Realistic Solids", by Katelyn and Tianyu, is posted on arXiv! In this work, we enabled accurate coupled-cluster Green's function simulations of spectral properties of three-dimensional materials for the first time. Congratulations Katelyn!
Jiachen Li Joined the Group (Aug 2022)
Jiachen Li joined the group as a postdoctoral researcher after obtaining his PhD degree in Chemistry from Prof. Weitao Yang's group at Duke University. Welcome Jiachen!
Ximena Leyva Peralta and Melanie King Joined the Group (Jun 2022)
Ximena Leyva Peralta (Yale Class of 2025) and Melanie King (Yale Class of 2023) have joined the group as undergraduate researchers. Welcome Ximena and Melanie!
Jincheng Lei Joined the Group (Jan 2022)
Jincheng Lei joined the group as a postdoctoral researcher. He received his PhD in Materials Science and NanoEngineering from Rice University, under the guidance of Prof. Boris Yakobson. Welcome Jincheng!
New Members Joined the Group (Nov 2021)
Katelyn Laughon has joined the group as a first-year graduate student. She received her BS in Chemical Engineering from the University of Tennessee. Alec Chai joined the group earlier this semester to complete his senior thesis at Yale. Welcome Katelyn and Alec!
Tianyu Selected as Finalist for Volker Heine Young Investigator Award (Sep 2021)
Tianyu has been selected as one of five finalists for Volker Heine Young Investigator Award by the Psi-k conference.
Tianyu Presents Keynote Speech at Yale Chemistry Symposium (Sep 2021)
Tianyu presented the talk "Harnessing the Power of Computation for Chemical Discovery", and shared his learning from graduate school and postdoc research with first-year graduate students.
The Zhu Group Website is Live! (Sep 2021)
The Zhu Group @ Yale Chemistry will officially start in January 2022. Stay tuned for more details to come!