Articles with public access mandates - Anthony scemamaLearn more
Available somewhere: 35
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules
PF Loos, F Lipparini, M Boggio-Pasqua, A Scemama, D Jacquemin
Journal of Chemical Theory and Computation 16 (3), 1711-1741, 2020
Mandates: Agence Nationale de la Recherche
Quantum package 2.0: An open-source determinant-driven suite of programs
Y Garniron, T Applencourt, K Gasperich, A Benali, A Ferté, J Paquier, ...
Journal of chemical theory and computation 15 (6), 3591-3609, 2019
Mandates: US National Science Foundation, US Department of Energy
QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
M Véril, A Scemama, M Caffarel, F Lipparini, M Boggio-Pasqua, ...
arXiv preprint arXiv:2011.14675, 2020
Mandates: European Commission, Agence Nationale de la Recherche
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals
PF Loos, A Scemama, M Boggio-Pasqua, D Jacquemin
arXiv preprint arXiv:2003.04183, 2020
Mandates: Agence Nationale de la Recherche
Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo
M Dash, S Moroni, A Scemama, C Filippi
Journal of chemical theory and computation 14 (8), 4176-4182, 2018
Mandates: Netherlands Organisation for Scientific Research
Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
A Scemama, A Benali, D Jacquemin, M Caffarel, PF Loos
The Journal of Chemical Physics 149 (3), 2018
Mandates: US Department of Energy
Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries
M Dash, J Feldt, S Moroni, A Scemama, C Filippi
Journal of chemical theory and computation 15 (9), 4896-4906, 2019
Mandates: German Research Foundation, Netherlands Organisation for Scientific Research
Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster
F Kossoski, A Marie, A Scemama, M Caffarel, PF Loos
Journal of chemical theory and computation 17 (8), 4756-4768, 2021
Mandates: European Commission
The performance of CIPSI on the ground state electronic energy of benzene
PF Loos, Y Damour, A Scemama
The Journal of Chemical Physics 153 (17), 2020
Mandates: European Commission
Variational principles in quantum Monte Carlo: The troubled story of variance minimization
A Cuzzocrea, A Scemama, WJ Briels, S Moroni, C Filippi
Journal of chemical theory and computation 16 (7), 4203-4212, 2020
Mandates: Netherlands Organisation for Scientific Research
A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves
E Giner, C Angeli, Y Garniron, A Scemama, JP Malrieu
The Journal of Chemical Physics 146 (22), 2017
Mandates: Wellcome Trust
Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo
A Scemama, M Caffarel, A Benali, D Jacquemin, PF Loos
Results in Chemistry 1, 100002, 2019
Mandates: US Department of Energy
Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene
M Dash, S Moroni, C Filippi, A Scemama
Journal of chemical theory and computation 17 (6), 3426-3434, 2021
Mandates: Netherlands Organisation for Scientific Research, European Commission
Pros and Cons of the Bethe–Salpeter Formalism for Ground-State Energies
PF Loos, A Scemama, I Duchemin, D Jacquemin, X Blase
The Journal of Physical Chemistry Letters 11 (9), 3536-3545, 2020
Mandates: Agence Nationale de la Recherche
Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond
A Benali, K Gasperich, KD Jordan, T Applencourt, Y Luo, MC Bennett, ...
The Journal of Chemical Physics 153 (18), 2020
Mandates: US National Science Foundation, US Department of Energy, Agence Nationale de …
Density-Based Basis-Set Incompleteness Correction for GW Methods
PF Loos, B Pradines, A Scemama, E Giner, J Toulouse
Journal of Chemical Theory and Computation 16 (2), 1018-1028, 2019
Mandates: Agence Nationale de la Recherche
Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model
E Rossi, S Evangelisti, A Laganà, A Monari, S Rampino, M Verdicchio, ...
Journal of computational chemistry 35 (8), 611-621, 2014
Mandates: European Commission
Accurate full configuration interaction correlation energy estimates for five-and six-membered rings
Y Damour, M Véril, F Kossoski, M Caffarel, D Jacquemin, A Scemama, ...
The Journal of Chemical Physics 155 (13), 2021
Mandates: European Commission
Reference Energies for Cyclobutadiene: Automerization and Excited States
E Monino, M Boggio-Pasqua, A Scemama, D Jacquemin, PF Loos
The Journal of Physical Chemistry A 126 (28), 4664-4679, 2022
Mandates: European Commission
TREXIO: A file format and library for quantum chemistry
E Posenitskiy, VG Chilkuri, A Ammar, M Hapka, K Pernal, R Shinde, ...
The Journal of chemical physics 158 (17), 2023
Mandates: European Commission
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