2020

24. Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua, Khaldoon Ghanem, Diptarka Hait, Mark R. Hoffmann, Seunghoon Lee, Daniel S. Levine, Ilias Magoulas, Jun Shen, Norman M. Tubman, K. Birgitta Whaley, Enhua Xu, Yuan Yao, Ning Zhang, Ali Alavi, Garnet Kin-Lic Chan, Martin Head-Gordon, Wenjian Liu, Piotr Piecuch, Sandeep Sharma, Seiichiro L. Ten-no, C. J. Umrigar, Jürgen Gauss, "The Ground State Electronic Energy of Benzene", arXiv:2008.02678.

23. Nick Blunt, Ankit Mahajan, Sandeep Sharma, "Efficient multireference perturbation theory with high-order reduced density matrices", arXiv:2008.00220.

24. Wyatt Zagorec-Marks,   James E. T. Smith,   Madison M Foreman,   Sandeep Sharma  and  J. Mathias Weber, "Intrinsic Electronic Spectra of Cryogenically Prepared Protoporphyrin IX Ions in Vacuo – Deprotonation-Induced Stark Shifts", Physical chemistry chemical physics (published online).

23. Qiming Sun,  Xing Zhang, Samragni Banerjee, Peng Bao,  Marc Barbry,  Nick S. Blunt, Nikolay A. Bogdanov,  George H. Booth,  Jia Chen,  Zhi-Hao Cui,  Janus J. Eriksen,  Yang Gao,  Sheng Guo,  Jan Hermann, Matthew R. Hermes,  Kevin Koh,  Peter Koval,  Susi Lehtola,  Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain,  Mario Motta,  Bastien Mussard,  Hung Q. Pham,  Artem Pulkin,  Wirawan Purwanto,  Paul J. Robinson,  Enrico Ronca,  Elvira R. Sayfutyarova,  Maximilian Scheurer,  Henry F. Schurkus,  James E. T. Smith,  Chong Sun, Shi-Ning Sun,  Shiv Upadhyay,  Lucas K. Wagner,  Xiao Wang,  Alec White,  James Daniel Whitfield,  Mark J. Williamson, Sebastian Wouters,  Jun Yang,  Jason M. Yu,  Tianyu Zhu,  Timothy C. Berkelbach, Sandeep Sharma,  Alexander Yu. Sokolov, and  Garnet Kin-Lic Chan, "Recent developments in the PySCF program package", Journal of Chemical Physics (2020), 153, 024109. 

22. Xiye Yang, Yiming Hu, Nathan Dunlap, Xubo Wang, Shaofeng Huang, Zhiping Su, Sandeep Sharma, Yinghua Jin, Fei Huang, Xiaohui Wang, Se-hee Lee, and Wei Zhang, "Truxenone-based Covalent Organic Framework as All-Solid-State Li-ion Battery Cathode with High Capacity",  Angewandte Chemie International Edition (published online)

21. Kiel T. Williams, Yuan Yao, Jia Li, Li Chen, Hao Shi, Mario Motta, Chunyao Niu, Ushnish Ray, Sheng Guo, Robert J. Anderson, Junhao Li, Lan Nguyen Tran, Chia-Nan Yeh, Bastien Mussard, Sandeep Sharma, Fabien Bruneval, Mark van Schilfgaarde, George H.  Booth, Garnet Chan, Shiwei Zhang, Emanuel Gull, Dominika Zgid, Andrew Millis, C. J. Umrigar, Lucas K. Wagner, "Direct comparison of many-body methods for realistic electronic Hamiltonians", Physical Review X (2020), 10, 011041.

20. Junhao Li, Yuan Yao, Adam A Holmes, Matthew Otten, Qiming Sun, Sandeep Sharma, C. J. Umrigar, "Accurate many-body electronic structure near the basis set limit: application to the chromium dimer", Physical Review Research (2020), 2, 012015.

19. Iliya Sabzevari, Ankit Mahajan, Sandeep Sharma, "An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo", Journal of Chemical Physics (2020), 152, 024111.

2019

18. Ankit Mahajan, Nick Blunt, Iliya Sabzevari, Sandeep Sharma, "Multireference configuration interaction and perturbation theory without reduced density matrices", Journal of Chemical Physics (2019), 151, 21102. (Invited article & Editor's choice).

sci_timimngs

17. Joel W. Clancey, Andrew S. Cavanagh, James E. T. Smith, Sandeep Sharma, Steven M. George, "Volatile etch species produced during thermal Al2O3 atomic layer etching", Journal of Physical Chemistry C (2019), 124, 287.

etching_product

16. Ankit Mahajan, Sandeep Sharma, "Symmetry projected Jastrow mean field wavefunction in variational Monte Carlo", Journal of Physical Chemistry A (2019), 123, 3911 (Invited article).

jastrow_slater_image

2018

15. Iliya Sabzevari, Sandeep Sharma, "Improved Speed and Scaling in Orbital Space Variational Monte Carlo" Journal of Chemical Theory and Computations (2018), 14, 6276.

fast_vmc_iliya

14. Junhao Li, Matt Otten, Adam A Holmes, Sandeep Sharma, Cyrus J. Umrigar, "Fast Semistochastic Heat-Bath Configuration Interaction.Journal of Chemical Physics (2018), 149, 214110.

shci_sppedup_2018

13. Nikolay A. Bogdanov, Giovanni Li Manni, Sandeep Sharma, Olle Gunnarsson, Ali Alavi, "New superexchange paths due to breathing-enhanced hopping in corner-sharing cuprates." (under review)

12. S. Sharma, "Stochastic perturbation theory to correct non-linearly parametrized wavefunctions." arxiv:1803.04341

11. A. D. Chien, A. A. Holmes, M. Otten, C. J. Umrigar, S. Sharma, P. M. Zimmerman, “Excited States of Methylene, Polyenes, and Ozone from Heat-bath Configuration InteractionJournal of Physical Chemistry A (2018), 122, 2714.

Alan_Chein_2018

10. B. Mussard, S. Sharma, “One-step treatment of spin-orbit coupling and electron correlation in large active spacesJournal of Chemical Theory and Computations (2018), 14, 154.

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9. Q. Sun, T. C. Berkelbach, N. Blunt, G. H. Booth, J. McClain, S. Guo, Z. Li, J. Liu, S. Sharma, S. Wouters, G. K-L. Chan ``The Python-based Simulations of Chemistry Framework (PySCF).WIREs Computational molecular science, 8, e1340.

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2017

8. J. E. T. Smith, B. Mussard, A. A. Holmes, S. Sharma, “Cheap and near exact CASSCF with large active spacesJournal of Chemical Theory and Computations (2017), 13, 5468. (ACS Editors' Choice)

smith_jctc_2017.gif  

7. A. A. Holmes, C. J. Umrigar, S. Sharma, “Excited states using semistochastic heat-bath configuration interactionJournal of Chemical Physics (2017), 147, 164111. 

holmes_2017_jcp.jpeg

6. T. Yanai, M. Saitow, X.-G. Xiong, J. Chalupsky, Y. Kurashige, S. Guo, S. Sharma, “Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference StatesJournal of Chemical Theory and Computations (2017), 13, 4829. (ACS Editors' Choice)

yanai_2017_jctc.gif

5.  T. Kawakami, T. Saito, S. Sharma, S. Yamanaka, S. Yamada, T. Nakajima, M. Okumura, K. Yamaguchi, “Full-valence density matrix renormalisation group calculations on meta-benzyne based on unrestricted natural orbitals. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicalsMolecular Physics (2017), 115, 2267.

kawakashi_2017_mp.jpg

 

4. S. Sharma, A. A. Holmes, G. Jeanmairet, A. Alavi, C. J. Umrigar, “Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory.Journal of Chemical Theory and Computations (2017), 13, 1595.

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3. T. Kawakami, T. Saito, S. Sharma, S. Mitsuo, S. Yamada, Y. Takano, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi, “UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters.Molecular Physics (2017), 115, 2154.

kawakashi_2017_MP_UNO.jpg

2. G. Jeanmairet, S. Sharma, A. Alavi, “Stochastic multi-reference perturbation theory with application to linearized coupled cluster method.Journal of Chemical Physics (2017), 146, 044107.

Jeanmairet_2016_JCP.jpg

1. S. Sharma, G. Knizia, S. Guo, A. Alavi, "Combining internally contracted states and matrix product states to perform multireference perturbation theory.", Journal of Chemical Theory and Computations (2017), 13, 488.

Sharma_2017_jctc_icmpspt.gif

Before 2017

15. S. Sharma, G. Jeanmairet, A. Alavi, "Quasi-degenerate perturbation theory using matrix product states." Journal of Chemical Physics (2016), 144, 034103. 

14. S. Sharma, A. Alavi, “Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states.Journal of Chemical Physics (2015), 143, 102815.

13. S. Sharma, “A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer.Journal of Chemical Physics (2015), 142, 024107.

12. R. Olivares-Amaya, W. Hu, N. Nakatani, S. Sharma, J. Yang, G. K.-L. Chan, “The ab- initio density matrix renormalization group in practiceJournal of Chemical Physics (2015), 142, 034102.

11. S. Sharma, G. K.-L. Chan, “Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states.Journal of Chemical Physics (2014), 141, 111101.

10. S. Sharma, K. Sivalingham, F. Neese, G. K.-L. Chan, “Low-energy spectrum of iron- sulfur clusters directly from many-particle quantum mechanicsNature Chemistry (2014), 6, 927

9. Y. Shao, Z. Gan et al. “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package.Molecular Physics (2015), 113, 184

8. S. Sharma, C. Umrigar, T. Yanai, G. Booth, G. K.-L. Chan, “Spectroscopic accu- racy directly from quantum chemistry: Application to ground and excited states of beryllium dimer.Journal of Chemical Physics (2014), 140, 104112.

7. Q. Chen, G. H. Booth, S. Sharma, G. Knizia, G. K.-L. Chan, “Intermediate and spin- liquid phase of the half-filled honeycomb Hubbard model.Physical Review B (2014), 89, 165134.

6. S. Sharma, G. K.-L. Chan, “Spin-adapted density matrix renormalization group algo- rithms for quantum chemistry.Journal of Chemical Physics (2012), 136, 124121

5. G. K.-L. Chan, S. Sharma, “The density matrix renormalization group in quantum chemistry.Annual Review of Physical Chemistry (2011), 62, 465.

4. G. K.-L. Chan, S. Sharma, “Solving problems with strong correlation using the density matrix renormalization group (DMRG)”, in: “Solving the Schroedinger equation: has everything been tried?”, pp. 43-60, ed. P. Popelier, Imperial College Press, London (2011).

3. S. Sharma, W. H. Green, “Modeling of 1,3-hexadiene, 2,4-hexadiene and 1,4-hexadiene- doped methane flames: flame modeling, benzene and styrene formation.Combustion and Flame (2010), 157, 1331.

2. S. Sharma, S. Raman, W. H. Green, “Intramolecular hydrogen migration in alkylperoxy and hydroperoxyalkylperoxy radicals: accurate treatment of hindered rotors.Journal of Physical Chemistry A (2010), 114, 5689.

1. S. Sharma, W. H. Green, “Computed rate coefficients and product yields for C5H5 + CH3 → products.Journal of Physical Chemistry A (2009), 113, 8871.