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Sandeep Sharma - Publications

Affiliations: 
Chemistry University of Colorado, Boulder, Boulder, CO, United States 
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43 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Kurian JS, Ye HZ, Mahajan A, Berkelbach TC, Sharma S. Toward Linear Scaling Auxiliary-Field Quantum Monte Carlo with Local Natural Orbitals. Journal of Chemical Theory and Computation. 20: 134-142. PMID 38113195 DOI: 10.1021/acs.jctc.3c01122  0.655
2023 Mahajan A, Kurian JS, Lee J, Reichman DR, Sharma S. Response properties in phaseless auxiliary field quantum Monte Carlo. The Journal of Chemical Physics. 159. PMID 37937933 DOI: 10.1063/5.0171996  0.563
2022 Mahajan A, Lee J, Sharma S. Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo. The Journal of Chemical Physics. 156: 174111. PMID 35525646 DOI: 10.1063/5.0087047  0.691
2021 Mahajan A, Sharma S. Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions. Journal of Chemical Theory and Computation. PMID 34232637 DOI: 10.1021/acs.jctc.1c00371  0.7
2021 Lee S, Zhai H, Sharma S, Umrigar CJ, Chan GK. Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources. Journal of Chemical Theory and Computation. PMID 34018739 DOI: 10.1021/acs.jctc.1c00205  0.559
2020 Mahajan A, Sharma S. Efficient local energy evaluation for multi-Slater wave functions in orbital space quantum Monte Carlo. The Journal of Chemical Physics. 153: 194108. PMID 33218236 DOI: 10.1063/5.0025055  0.698
2020 Blunt NS, Mahajan A, Sharma S. Efficient multireference perturbation theory without high-order reduced density matrices. The Journal of Chemical Physics. 153: 164120. PMID 33138433 DOI: 10.1063/5.0023353  0.692
2020 Eriksen JJ, Anderson TA, Deustua JE, Ghanem K, Hait D, Hoffmann MR, Lee S, Levine DS, Magoulas I, Shen J, Tubman NM, Whaley KB, Xu E, Yao Y, Zhang N, ... ... Sharma S, et al. The Ground State Electronic Energy of Benzene. The Journal of Physical Chemistry Letters. 8922-8929. PMID 33022176 DOI: 10.1021/acs.jpclett.0c02621  0.643
2020 Zagorec-Marks W, Smith JET, Foreman MM, Sharma S, Weber JM. Intrinsic electronic spectra of cryogenically prepared protoporphyrin IX ions - deprotonation-induced Stark shifts. Physical Chemistry Chemical Physics : Pccp. 22: 20295-20302. PMID 32966432 DOI: 10.1039/D0Cp03614E  0.304
2020 Sun Q, Zhang X, Banerjee S, Bao P, Barbry M, Blunt NS, Bogdanov NA, Booth GH, Chen J, Cui ZH, Eriksen JJ, Gao Y, Guo S, Hermann J, Hermes MR, ... ... Sharma S, et al. Recent developments in the PySCF program package. The Journal of Chemical Physics. 153: 024109. PMID 32668948 DOI: 10.1063/5.0006074  0.712
2020 Sabzevari I, Mahajan A, Sharma S. An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo. The Journal of Chemical Physics. 152: 024111. PMID 31941334 DOI: 10.1063/1.5125803  0.685
2020 Williams KT, Yao Y, Li J, Chen L, Shi H, Motta M, Niu C, Ray U, Guo S, Anderson RJ, Li J, Tran LN, Yeh C, Mussard B, Sharma S, et al. Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians Physical Review X. 10. DOI: 10.1103/Physrevx.10.011041  0.66
2020 Li J, Yao Y, Holmes AA, Otten M, Sun Q, Sharma S, Umrigar CJ. Accurate many-body electronic structure near the basis set limit: Application to the chromium dimer Physical Review Research. 2. DOI: 10.1103/Physrevresearch.2.012015  0.393
2019 Mahajan A, Blunt NS, Sabzevari I, Sharma S. Multireference configuration interaction and perturbation theory without reduced density matrices. The Journal of Chemical Physics. 151: 211102. PMID 31822084 DOI: 10.1063/1.5128115  0.709
2019 Mahajan A, Sharma S. Symmetry Projected Jastrow Mean Field Wavefunction in Variational Monte Carlo. The Journal of Physical Chemistry. A. PMID 30945859 DOI: 10.1021/Acs.Jpca.9B01583  0.7
2018 Li J, Otten M, Holmes AA, Sharma S, Umrigar CJ. Fast semistochastic heat-bath configuration interaction. The Journal of Chemical Physics. 149: 214110. PMID 30525735 DOI: 10.1063/1.5055390  0.392
2018 Sabzevari I, Sharma S. Improved speed and scaling in orbital space variational monte carlo. Journal of Chemical Theory and Computation. PMID 30418769 DOI: 10.1021/Acs.Jctc.8B00780  0.396
2018 Chien AD, Holmes AA, Otten M, Umrigar CJ, Sharma S, Zimmerman PM. Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction. The Journal of Physical Chemistry. A. PMID 29473750 DOI: 10.1021/Acs.Jpca.8B01554  0.331
2017 Mussard B, Sharma S. One-step treatment of spin-orbit coupling and electron correlation in large active spaces. Journal of Chemical Theory and Computation. PMID 29202220 DOI: 10.1021/Acs.Jctc.7B01019  0.372
2017 Holmes AA, Umrigar CJ, Sharma S. Excited states using semistochastic heat-bath configuration interaction. The Journal of Chemical Physics. 147: 164111. PMID 29096501 DOI: 10.1063/1.4998614  0.346
2017 Smith JET, Mussard B, Holmes AA, Sharma S. Cheap and near exact CASSCF with large active spaces. Journal of Chemical Theory and Computation. PMID 28968097 DOI: 10.1021/Acs.Jctc.7B00900  0.39
2017 Yanai T, Saitow M, Xiong XG, Chalupský J, Kurashige Y, Guo S, Sharma S. Multistate complete-active-space second-order perturbation theory based on density matrix renormalization group reference state. Journal of Chemical Theory and Computation. PMID 28881132 DOI: 10.1021/Acs.Jctc.7B00735  0.401
2017 Jeanmairet G, Sharma S, Alavi A. Erratum: "Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method" [J. Chem. Phys. 146, 044107 (2017)]. The Journal of Chemical Physics. 146: 239901. PMID 28641438 DOI: 10.1063/1.4986407  0.303
2017 Sharma S, Holmes AA, Jeanmairet G, Alavi A, Umrigar CJ. Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory. Journal of Chemical Theory and Computation. PMID 28263594 DOI: 10.1021/Acs.Jctc.6B01028  0.407
2017 Jeanmairet G, Sharma S, Alavi A. Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method. The Journal of Chemical Physics. 146: 044107. PMID 28147538 DOI: 10.1063/1.4974177  0.398
2017 Sharma S, Knizia G, Guo S, Alavi A. Combining internally contracted states and matrix product states to perform multireference perturbation theory. Journal of Chemical Theory and Computation. PMID 28060507 DOI: 10.1021/Acs.Jctc.6B00898  0.735
2017 Kawakami T, Saito T, Sharma S, Yamanaka S, Yamada S, Nakajima T, Okumura M, Yamaguchi K. 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 diradicals Molecular Physics. 115: 2267-2284. DOI: 10.1080/00268976.2017.1337251  0.408
2017 Kawakami T, Sano S, Saito T, Sharma S, Shoji M, Yamada S, Takano Y, Yamanaka S, Okumura M, Nakajima T, Yamaguchi K. UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters Molecular Physics. 115: 2154-2167. DOI: 10.1080/00268976.2017.1301586  0.358
2017 Sun Q, Berkelbach TC, Blunt NS, Booth GH, Guo S, Li Z, Liu J, McClain JD, Sayfutyarova ER, Sharma S, Wouters S, Chan GK. P y SCF: the Python‐based simulations of chemistry framework Wires Computational Molecular Science. 8. DOI: 10.1002/Wcms.1340  0.731
2016 Sharma S, Jeanmairet G, Alavi A. Quasi-degenerate perturbation theory using matrix product states. The Journal of Chemical Physics. 144: 034103. PMID 26801016 DOI: 10.1063/1.4939752  0.388
2015 Sharma S, Alavi A. Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states. The Journal of Chemical Physics. 143: 102815. PMID 26374008 DOI: 10.1063/1.4928643  0.472
2015 Olivares-Amaya R, Hu W, Nakatani N, Sharma S, Yang J, Chan GK. The ab-initio density matrix renormalization group in practice. The Journal of Chemical Physics. 142: 034102. PMID 25612684 DOI: 10.1063/1.4905329  0.604
2015 Sharma S. A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer. The Journal of Chemical Physics. 142: 024107. PMID 25591338 DOI: 10.1063/1.4905237  0.417
2014 Sharma S, Sivalingam K, Neese F, Chan GKL. Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics Nature Chemistry. 6: 927-933. PMID 25242489 DOI: 10.1038/Nchem.2041  0.334
2014 Sharma S, Chan GK. Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states. The Journal of Chemical Physics. 141: 111101. PMID 25240335 DOI: 10.1063/1.4895977  0.614
2014 Sharma S, Yanai T, Booth GH, Umrigar CJ, Chan GK. Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer. The Journal of Chemical Physics. 140: 104112. PMID 24628157 DOI: 10.1063/1.4867383  0.608
2012 Sharma S, Chan GK. Spin-adapted density matrix renormalization group algorithms for quantum chemistry. The Journal of Chemical Physics. 136: 124121. PMID 22462849 DOI: 10.1063/1.3695642  0.601
2012 Sharma S, Raman S, Green WH. ChemInform Abstract: Quantum Calculations of Important Isomerization Reaction Rates Cheminform. 43: no-no. DOI: 10.1002/CHIN.201237273  0.694
2011 Chan GK, Sharma S. The density matrix renormalization group in quantum chemistry. Annual Review of Physical Chemistry. 62: 465-81. PMID 21219144 DOI: 10.1146/Annurev-Physchem-032210-103338  0.604
2010 Sharma S, Raman S, Green WH. Intramolecular hydrogen migration in alkylperoxy and hydroperoxyalkylperoxy radicals: accurate treatment of hindered rotors. The Journal of Physical Chemistry. A. 114: 5689-701. PMID 20405886 DOI: 10.1021/Jp9098792  0.724
2010 Eich FG, Kurth S, Proetto CR, Sharma S, Gross EKU. Noncollinear spin-spiral phase for the uniform electron gas within reduced-density-matrix-functional theory Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.024430  0.352
2010 Sharma S, Harper MR, Green WH. Modeling of 1,3-hexadiene, 2,4-hexadiene and 1,4-hexadiene-doped methane flames: Flame modeling, benzene and styrene formation Combustion and Flame. 157: 1331-1345. DOI: 10.1016/J.Combustflame.2010.02.012  0.459
2009 Sharma S, Green WH. Computed rate coefficients and product yields for c-C5H5 + CH3 --> products. The Journal of Physical Chemistry. A. 113: 8871-82. PMID 19591475 DOI: 10.1021/Jp900679T  0.505
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