Software

• QMCkl, European Quantum Monte-Carlo kernel library TREX-CoE.
• DEHam, A massively parallel Double Exchange Hamiltonian Eigensolver.
• ORCA is an ab initio quantum chemistry program package written in C++ which includdes modern quantum chemistry methods.

Research interests

• Ab initio methods for biological systems containing transition metal centers.
• Algorithms and methods for strongly correlated systems.
• Non-perturbative and symmetry preserving methods for large systems and solids.
• Model building for complicated biological cofactors.
• Stochastic and semi-stochasic methods for strong electron correlation.
• High performance computing taking into account the architecture of the hardware.

Members

Current

• Vijay Gopal Chilkuri - PI
• Amisadai Lorenzo - Graduate student (co-direction Yannick Carissan)

Previous

• Nico Spiller - Graduate student (now - postdoc (MPI-FI))
• José-David Créme - Master student (now - Graduade Student PIIMS)

Talks and lectures

Talks

• QBIC_VI - Discussion of the electronic structure of Iron-Sulfur molecules: ab initio study and model Hamiltonians

Lectures

• GSCF - Hartree-Fock and DFT Lecture
• MCPi - Monte-Carlo numerical Integration Lecture
• SSE.jl - Stochastic Series Expansion theory and demonstration, based on the introduction by Sandvik A.

Bibliography

• Research bibliography — RESTA_TPS

Publications

[1]	Vijay Gopal Chilkuri and Frank Neese. Comparison of many-particle representations for selected-ci i: A tree based approach. Journal of Computational Chemistry, 42(14):982--1005, 2021. [ bib ]
[2]	Vijay Gopal Chilkuri and Frank Neese. Comparison of many-particle representations for selected configuration interaction: Ii. numerical benchmark calculations. Journal of Chemical Theory and Computation, 17(5):2868--2885, 2021. [ bib ]
[3]	Vijay Gopal Chilkuri, Georges Trinquier, Nadia Ben Amor, Jean-Paul Malrieu, and Nathalie Guihéry. In search of organic compounds presenting a double exchange phenomenon. Journal of Chemical Theory and Computation, 9(11):4805--4815, 2013. [ bib ]
[4]	Georges Trinquier, Vijay Gopal Chilkuri, and Jean-Paul Malrieu. When a single hole aligns several spins: Double exchange in organic systems. The Journal of Chemical Physics, 140(20), 2014. [ bib ]
[5]	Vijay Gopal Chilkuri, Stefano Evangelisti, Thierry Leininger, and Antonio Monari. The electronic structure of short carbon nanotubes: the effects of correlation. Advances in Condensed Matter Physics, 2015, 2015. [ bib ]
[6]	Vijay Gopal Chilkuri. Study of double exchange phenomenon: from microscopic origins to collective properties. PhD thesis, University of Toulouse III, 2016. [ bib ]
[7]	Vijay Gopal Chilkuri. Etude du phénomène de double échange: de l'origine microscopique aux propriétés collectives. PhD thesis, Toulouse 3, 2015. [ bib ]
[8]	Vijay Gopal Chilkuri, Nicolas Suaud, and Nathalie Guihéry. High-spin chains and crowns from double-exchange mechanism. Crystals, 6(4):39, 2016. [ bib ]
[9]	Victoria E Campbell, Monica Tonelli, Irene Cimatti, Jean-Baptiste Moussy, Ludovic Tortech, Yannick J Dappe, Eric Rivière, Régis Guillot, Sophie Delprat, Richard Mattana, et al. Engineering the magnetic coupling and anisotropy at the molecule--magnetic surface interface in molecular spintronic devices. Nature Communications, 7(1):13646, 2016. [ bib ]
[10]	Vijay Gopal Chilkuri, Serena DeBeer, and Frank Neese. Revisiting the electronic structure of fes monomers using ab initio ligand field theory and the angular overlap model. Inorganic chemistry, 56(17):10418--10436, 2017. [ bib ]
[11]	Anselm W Hahn, Benjamin E Van Kuiken, Vijay Gopal Chilkuri, Natalia Levin, Eckhard Bill, Thomas Weyhermüller, Alessandro Nicolaou, Jun Miyawaki, Yoshihisa Harada, and Serena DeBeer. Probing the valence electronic structure of low-spin ferrous and ferric complexes using 2p3d resonant inelastic x-ray scattering (rixs). Inorganic Chemistry, 57(15):9515--9530, 2018. [ bib ]
[12]	Vijay Gopal Chilkuri, Serena DeBeer, and Frank Neese. Ligand field theory and angular overlap model based analysis of the electronic structure of homovalent iron--sulfur dimers. Inorganic Chemistry, 59(2):984--995, 2019. [ bib ]
[13]	Daniel E DeRosha, Vijay G Chilkuri, Casey Van Stappen, Eckhard Bill, Brandon Q Mercado, Serena DeBeer, Frank Neese, and Patrick L Holland. Planar three-coordinate iron sulfide in a synthetic [4fe-3s] cluster with biomimetic reactivity. Nature chemistry, 11(11):1019--1025, 2019. [ bib ]
[14]	Nico Spiller, Vijay Gopal Chilkuri, Serena DeBeer, and Frank Neese. Sulfur vs. selenium as bridging ligand in di-iron complexes: A theoretical analysis. European Journal of Inorganic Chemistry, 2020(15-16):1525--1538, 2020. [ bib ]
[15]	Frank Neese, Lucas Lang, and Vijay Gopal Chilkuri. Effective hamiltonians in chemistry. In Jan Fagerberg, David C. Mowery, and Richard R. Nelson, editors, Lecture Notes of the Autumn School on Correlated Electrons 2020 - Topology, Entanglement, and Strong Correlations. 2020. [ bib ]
[16]	Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich, Pierre-François Loos, and Anthony Scemama. Spin-adapted selected configuration interaction in a determinant basis. arXiv e-prints, pages arXiv--1812, 2018. [ bib ]
[17]	Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich, Pierre-Francois Loos, and Anthony Scemama. Spin-adapted selected configuration interaction in a determinant basis. In Advances in Quantum Chemistry, volume 83, pages 65--81. Academic Press, 2021. [ bib ]
[18]	Roland Assaraf, Emmanuel Giner, Vijay Gopal Chilkuri, Pierre-Francois Loos, Anthony Scemama, and Michel Caffarel. Diffusion monte carlo using domains in configuration space. Physical Review B, 107(3):035130, 2023. [ bib ]
[19]	Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar, Michal Hapka, Katarzyna Pernal, Ravindra Shinde, Edgar Josué Landinez Borda, Claudia Filippi, Kosuke Nakano, Otto Kohulák, et al. Trexio: A file format and library for quantum chemistry. The Journal of chemical physics, 158(17), 2023. [ bib ]
[20]	D Aravena, M Atanasov, Vijay Gopal Chilkuri, Y Guo, J Jung, D Maganas, B Mondal, I Schapiro, K Sivalingam, S Ye, et al. Casscf calculations in orca (4.2): A tutorial introduction. Available at the following: https://orcaforum. kofo. mpg. de/app. php/dlext, 2019. [ bib ]

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