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Anthony Scemama, Ph.D. - Publications

Affiliations: 
Chemistry Université de Toulouse, Toulouse, Occitanie, France 
Area:
Theoretical Chemistry
Website:
https://www.rocq.inria.fr/micmac/spip.php?rubrique13
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71 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
2024 Scemama A, Savin A. Modified Expression for the Hamiltonian Expectation Value Exploiting the Short-Range Behavior of the Wave Function. The Journal of Physical Chemistry. A. PMID 38848465 DOI: 10.1021/acs.jpca.4c01888  0.314
2023 Ammar A, Scemama A, Giner E. Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor. The Journal of Chemical Physics. 159. PMID 37732558 DOI: 10.1063/5.0163831  0.704
2023 Ammar A, Scemama A, Giner E. Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation. Journal of Chemical Theory and Computation. PMID 37390472 DOI: 10.1021/acs.jctc.3c00257  0.692
2022 Damour Y, Quintero-Monsebaiz R, Caffarel M, Jacquemin D, Kossoski F, Scemama A, Loos PF. Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality. Journal of Chemical Theory and Computation. 19: 221-234. PMID 36548519 DOI: 10.1021/acs.jctc.2c01111  0.659
2022 Shepard S, Panadés-Barrueta RL, Moroni S, Scemama A, Filippi C. Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization. Journal of Chemical Theory and Computation. 18: 6722-6731. PMID 36314602 DOI: 10.1021/acs.jctc.2c00769  0.356
2022 Ammar A, Scemama A, Giner E. Extension of selected configuration interaction for transcorrelated methods. The Journal of Chemical Physics. 157: 134107. PMID 36209011 DOI: 10.1063/5.0115524  0.706
2022 Ammar A, Giner E, Scemama A. Optimization of Large Determinant Expansions in Quantum Monte Carlo. Journal of Chemical Theory and Computation. PMID 35997484 DOI: 10.1021/acs.jctc.2c00556  0.704
2022 Monino E, Boggio-Pasqua M, Scemama A, Jacquemin D, Loos PF. Reference Energies for Cyclobutadiene: Automerization and Excited States. The Journal of Physical Chemistry. A. 126: 4664-4679. PMID 35820169 DOI: 10.1021/acs.jpca.2c02480  0.382
2022 Scemama A, Savin A. The effect of uncertainty on building blocks in molecules. The Journal of Chemical Physics. 156: 234302. PMID 35732523 DOI: 10.1063/5.0091681  0.319
2022 Cuzzocrea A, Moroni S, Scemama A, Filippi C. Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes. Journal of Chemical Theory and Computation. 18: 1089-1095. PMID 35080893 DOI: 10.1021/acs.jctc.1c01162  0.362
2021 Damour Y, Véril M, Kossoski F, Caffarel M, Jacquemin D, Scemama A, Loos PF. Accurate full configuration interaction correlation energy estimates for five- and six-membered rings. The Journal of Chemical Physics. 155: 134104. PMID 34624964 DOI: 10.1063/5.0065314  0.672
2021 Kossoski F, Marie A, Scemama A, Caffarel M, Loos PF. Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster. Journal of Chemical Theory and Computation. PMID 34310140 DOI: 10.1021/acs.jctc.1c00348  0.647
2021 Dash M, Moroni S, Filippi C, Scemama A. Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene. Journal of Chemical Theory and Computation. 17: 3426-3434. PMID 34029098 DOI: 10.1021/acs.jctc.1c00212  0.369
2020 Benali A, Gasperich K, Jordan KD, Applencourt T, Luo Y, Bennett MC, Krogel JT, Shulenburger L, Kent PRC, Loos PF, Scemama A, Caffarel M. Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids-A case study in diamond. The Journal of Chemical Physics. 153: 184111. PMID 33187421 DOI: 10.1063/5.0021036  0.661
2020 Scemama A, Giner E, Benali A, Loos PF. Taming the fixed-node error in diffusion Monte Carlo via range separation. The Journal of Chemical Physics. 153: 174107. PMID 33167659 DOI: 10.1063/5.0026324  0.725
2020 Cuzzocrea A, Scemama A, Briels WJ, Moroni S, Filippi C. Variational principles in quantum Monte Carlo: the troubled story of variance minimization. Journal of Chemical Theory and Computation. PMID 32419451 DOI: 10.1021/Acs.Jctc.0C00147  0.456
2020 Giner E, Scemama A, Loos PF, Toulouse J. A basis-set error correction based on density-functional theory for strongly correlated molecular systems. The Journal of Chemical Physics. 152: 174104. PMID 32384859 DOI: 10.1063/5.0002892  0.746
2020 Loos PF, Scemama A, Boggio-Pasqua M, Jacquemin D. A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals. Journal of Chemical Theory and Computation. PMID 32379442 DOI: 10.1021/Acs.Jctc.0C00227  0.428
2020 Loos PF, Scemama A, Duchemin I, Jacquemin D, Blase X. Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies. The Journal of Physical Chemistry Letters. 3536-3545. PMID 32298578 DOI: 10.1021/Acs.Jpclett.0C00460  0.457
2020 Loos PF, Scemama A, Jacquemin D. The Quest for Highly Accurate Excitation Energies: A Computational Perspective. The Journal of Physical Chemistry Letters. 2374-2383. PMID 32125872 DOI: 10.1021/Acs.Jpclett.0C00014  0.432
2020 Loos PF, Lipparini F, Boggio-Pasqua M, Scemama A, Jacquemin D. A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules. Journal of Chemical Theory and Computation. PMID 31986042 DOI: 10.1021/Acs.Jctc.9B01216  0.494
2019 Loos PF, Pradines B, Scemama A, Giner E, Toulouse J. A Density-Based Basis-Set Incompleteness Correction for GW Methods. Journal of Chemical Theory and Computation. PMID 31891503 DOI: 10.1021/Acs.Jctc.9B01067  0.728
2019 Giner E, Scemama A, Toulouse J, Loos PF. Chemically accurate excitation energies with small basis sets. The Journal of Chemical Physics. 151: 144118. PMID 31615253 DOI: 10.1063/1.5122976  0.736
2019 Dash M, Feldt J, Moroni S, Scemama A, Filippi C. Excited states with selected CI-QMC: chemically accurate excitation energies and geometries. Journal of Chemical Theory and Computation. PMID 31348645 DOI: 10.1021/Acs.Jctc.9B00476  0.463
2019 Loos PF, Pradines B, Scemama A, Toulouse J, Giner E. A Density-Based Basis-Set Correction for Wave Function Theory. The Journal of Physical Chemistry Letters. 2931-2937. PMID 31090432 DOI: 10.1021/Acs.Jpclett.9B01176  0.722
2019 Garniron Y, Applencourt T, Gasperich K, Benali A, Ferte A, Paquier J, Pradines B, Assaraf R, Reinhardt P, Toulouse J, Barbaresco P, Renon N, David G, Malrieu JP, Veril M, ... ... Scemama A, et al. Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs. Journal of Chemical Theory and Computation. PMID 31082265 DOI: 10.1021/Acs.Jctc.9B00176  0.788
2019 Loos PF, Boggio-Pasqua M, Scemama A, Caffarel M, Jacquemin D. Reference Energies for Double Excitations. Journal of Chemical Theory and Computation. PMID 30689951 DOI: 10.1021/Acs.Jctc.8B01205  0.7
2019 Scemama A, Caffarel M, Benali A, Jacquemin D, Loos P. Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo Results in Chemistry. 1: 100002. DOI: 10.1016/J.Rechem.2019.100002  0.733
2018 Garniron Y, Scemama A, Giner E, Caffarel M, Loos PF. Selected configuration interaction dressed by perturbation. The Journal of Chemical Physics. 149: 064103. PMID 30111155 DOI: 10.1063/1.5044503  0.774
2018 Scemama A, Benali A, Jacquemin D, Caffarel M, Loos PF. Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes. The Journal of Chemical Physics. 149: 034108. PMID 30037241 DOI: 10.1063/1.5041327  0.731
2018 Loos PF, Scemama A, Blondel A, Garniron Y, Caffarel M, Jacquemin D. A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks. Journal of Chemical Theory and Computation. PMID 29966098 DOI: 10.1021/Acs.Jctc.8B00406  0.719
2018 Dash M, Moroni S, Scemama A, Filippi C. Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo. Journal of Chemical Theory and Computation. PMID 29953810 DOI: 10.1021/Acs.Jctc.8B00393  0.496
2018 Scemama A, Garniron Y, Caffarel M, Loos PF. Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS. Journal of Chemical Theory and Computation. PMID 29376369 DOI: 10.1021/Acs.Jctc.7B01250  0.721
2017 Giner E, Angeli C, Garniron Y, Scemama A, Malrieu JP. A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves. The Journal of Chemical Physics. 146: 224108. PMID 29166052 DOI: 10.1063/1.4984616  0.74
2017 Garniron Y, Scemama A, Loos PF, Caffarel M. Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory. The Journal of Chemical Physics. 147: 034101. PMID 28734281 DOI: 10.1063/1.4992127  0.68
2017 Garniron Y, Giner E, Malrieu JP, Scemama A. Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster. The Journal of Chemical Physics. 146: 154107. PMID 28433007 DOI: 10.1063/1.4980034  0.683
2017 Giner E, Angeli C, Scemama A, Malrieu J. Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects Computational and Theoretical Chemistry. 1116: 134-140. DOI: 10.1016/J.Comptc.2017.03.001  0.707
2016 Caffarel M, Applencourt T, Giner E, Scemama A. Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule. The Journal of Chemical Physics. 144: 151103. PMID 27389201 DOI: 10.1063/1.4947093  0.806
2016 Scemama A, Applencourt T, Giner E, Caffarel M. Quantum Monte Carlo with very large multideterminant wavefunctions. Journal of Computational Chemistry. PMID 27302337 DOI: 10.1002/Jcc.24382  0.795
2016 Giner E, David G, Scemama A, Malrieu JP. A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism Journal of Chemical Physics. 144. DOI: 10.1063/1.4940781  0.637
2015 Giner E, Scemama A, Caffarel M. Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions. The Journal of Chemical Physics. 142: 044115. PMID 25637977 DOI: 10.1063/1.4905528  0.788
2014 Caffarel M, Giner E, Scemama A, Ramírez-Solís A. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule. Journal of Chemical Theory and Computation. 10: 5286-96. PMID 26583212 DOI: 10.1021/Ct5004252  0.801
2014 Scemama A, Renon N, Rapacioli M. A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding. Journal of Chemical Theory and Computation. 10: 2344-54. PMID 26580754 DOI: 10.1021/Ct500115V  0.4
2014 Scemama A, Applencourt T, Giner E, Caffarel M. Accurate nonrelativistic ground-state energies of 3d transition metal atoms. The Journal of Chemical Physics. 141: 244110. PMID 25554136 DOI: 10.1063/1.4903985  0.792
2014 Caffarel M, Giner E, Scemama A, Ramírez-Solís A. Spin density distribution in open-shell transition metal systems: A comparative post-hartree - fock, density functional theory, and quantum Monte Carlo study of the CuCl2 molecule Journal of Chemical Theory and Computation. 10: 5286-5296. DOI: 10.1021/ct5004252  0.76
2013 Scemama A, Caffarel M, Oseret E, Jalby W. Quantum Monte Carlo for large chemical systems: implementing efficient strategies for petascale platforms and beyond. Journal of Computational Chemistry. 34: 938-51. PMID 23288704 DOI: 10.1002/Jcc.23216  0.655
2013 Giner E, Scemama A, Caffarel M. Using perturbatively selected configuration interaction in quantum Monte Carlo calculations Canadian Journal of Chemistry. 91: 879-885. DOI: 10.1139/Cjc-2013-0017  0.794
2013 Chaudret R, Gresh N, Cisneros GA, Scemama A, Piquemal JP. Further refinements of next-generation force fields-Nonempirical localization of off-centered points in molecules Canadian Journal of Chemistry. 91: 804-810. DOI: 10.1139/Cjc-2012-0547  0.552
2013 Scemama A, Caffarel M, Oseret E, Jalby W. QMC=Chem: A quantum Monte Carlo program for large-scale simulations in chemistry at the petascale level and beyond Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 7851: 118-127. DOI: 10.1007/978-3-642-38718-0_14  0.577
2012 Monari A, Scemama A, Caffarel M. Large-scale quantum monte carlo electronic structure calculations on the EGEE Grid Remote Instrumentation For Escience and Related Aspects. 195-207. DOI: 10.1007/978-1-4614-0508-5_13  0.628
2011 Rapacioli M, Spiegelman F, Scemama A, Mirtschink A. Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction. Journal of Chemical Theory and Computation. 7: 44-55. PMID 26606217 DOI: 10.1021/Ct100412F  0.407
2011 Scemama A, Caffarel M, Chaudret R, Piquemal JP. Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation. Journal of Chemical Theory and Computation. 7: 618-24. PMID 26596296 DOI: 10.1021/Ct1005938  0.757
2011 Amaro-Estrada JI, Scemama A, Caffarel M, Ramírez-Solís A. On the stability of Be3: a benchmark complete active space self-consistent field + averaged quadratic coupled cluster study. The Journal of Chemical Physics. 135: 104311. PMID 21932897 DOI: 10.1063/1.3635403  0.691
2011 de la Lande A, Salahub DR, Maddaluno J, Scemama A, Pilme J, Parisel O, Gerard H, Caffarel M, Piquemal JP. Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. Journal of Computational Chemistry. 32: 1178-82. PMID 21387344 DOI: 10.1002/Jcc.21698  0.7
2011 Scemama A, Caffarel M, Chaudret R, Piquemal JP. Electron Pair Localization Function (EPLF) for density functional theory and ab initio wave function-based methods: A new tool for chemical interpretation Journal of Chemical Theory and Computation. 7: 618-624. DOI: 10.1021/ct1005938  0.712
2010 Caffarel M, Scemama A, Ramírez-Solís A. The lithium-thiophene interaction: A critical study using highly correlated electronic structure approaches of quantum chemistry Theoretical Chemistry Accounts. 126: 275-287. DOI: 10.1007/S00214-009-0713-Y  0.709
2010 Alary F, Heully JL, Scemama A, Garreau-de Bonneval B, Chane-Ching KI, Caffarel M. Structural and optical properties of a neutral Nickel bisdithiolene complex: Density functional versus ab initio methods Theoretical Chemistry Accounts. 126: 243-255. DOI: 10.1007/S00214-009-0679-9  0.701
2009 Scemama A, Caffarel M, Ramírez-Solís A. Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function. The Journal of Physical Chemistry. A. 113: 9014-21. PMID 19719306 DOI: 10.1021/Jp902028G  0.674
2009 Vetere V, Monari A, Scemama A, Bendazzoli GL, Evangelisti S. A theoretical study of linear beryllium chains: full configuration interaction. The Journal of Chemical Physics. 130: 024301. PMID 19154022 DOI: 10.1063/1.3054709  0.403
2008 Bergès J, Varmenot N, Scemama A, Abedinzadeh Z, Bobrowski K. Energies, stability and structure properties of radicals derived from organic sulfides containing an acetyl group after the *OH attack: ab initio and DFT calculations vs experiment. The Journal of Physical Chemistry. A. 112: 7015-26. PMID 18610993 DOI: 10.1021/Jp711944V  0.319
2007 Caffarel M, Hernández-Lamoneda R, Scemama A, Ramírez-Solís A. Multireference quantum Monte Carlo study of the O4 molecule. Physical Review Letters. 99: 153001. PMID 17995160 DOI: 10.1103/Physrevlett.99.153001  0.699
2007 Assaraf R, Caffarel M, Scemama A. Improved Monte Carlo estimators for the one-body density. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 75: 035701. PMID 17500752 DOI: 10.1103/Physreve.75.035701  0.665
2007 Scemama A, Caffarel M, Savin A. Maximum probability domains from Quantum Monte Carlo calculations. Journal of Computational Chemistry. 28: 442-54. PMID 17143870 DOI: 10.1002/Jcc.20526  0.664
2006 Scemama A, Lelièvre T, Stoltz G, Cancès E, Caffarel M. An efficient sampling algorithm for variational Monte Carlo. The Journal of Chemical Physics. 125: 114105. PMID 16999464 DOI: 10.1063/1.2354490  0.597
2006 Scemama A, Filippi C. Simple and efficient approach to the optimization of correlated wave functions Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.241101  0.445
2005 Scemama A. Investigating the volume maximizing the probability of finding ν electrons from Variational Monte Carlo data Journal of Theoretical and Computational Chemistry. 4: 397-409. DOI: 10.1142/S0219633605001581  0.386
2004 Scemama A, Chaquin P, Caffarel M. Electron pair localization function: a practical tool to visualize electron localization in molecules from quantum Monte Carlo data. The Journal of Chemical Physics. 121: 1725-35. PMID 15260722 DOI: 10.1063/1.1765098  0.773
2004 Chaquin P, Scemama A. Theoretical study of the electrocyclization product of butadiyne: Structure, stability and possible formations Chemical Physics Letters. 394: 244-249. DOI: 10.1016/J.Cplett.2004.06.106  0.616
2002 Scemama A, Chaquin P, Gazeau MC, Bénilan Y. Theoretical study of the structure and properties of polyynes and monocyano- and dicyanopolyynes: Predictions for long chain compounds Journal of Physical Chemistry A. 106: 3828-3837. DOI: 10.1021/Jp013043Q  0.64
2002 Scemama A, Chaquin P, Gazeau MC, Bénilan Y. Semi-empirical calculation of electronic absorption wavelengths of polyynes, monocyano- and dicyanopolyynes. Predictions for long chain compounds and carbon allotrope carbyne Chemical Physics Letters. 361: 520-524. DOI: 10.1016/S0009-2614(02)00988-0  0.644
2001 Vuitton V, Scemama A, Gazeau MC, Chaquin P, Benilan Y. IR and UV spectroscopic data for polyynes: predictions for long carbon chain compounds in Titan's atmosphere. Advances in Space Research : the Official Journal of the Committee On Space Research (Cospar). 27: 283-8. PMID 11605643 DOI: 10.1016/S0273-1177(01)00059-X  0.615
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