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Exascale Quantum Mechanical Simulations: Navigating the Shifting Sands of Hardware and Software
Ravindra Shinde
,
Claudia Filippi
,
Anthony Scemama
,
William Jalby
Article dans une revue
hal-04702524
v1
|
|
Long-range configuration interaction with an ab initio short-range correction and an asymptotic lower bound
Anthony Scemama
,
Andreas Savin
Article dans une revue
hal-04648196
v1
|
|
Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection
Anthony Scemama
,
Andreas Savin
Article dans une revue
hal-04566035
v1
|
|
State-Specific Coupled-Cluster Methods for Excited States
Yann Damour
,
Anthony Scemama
,
Denis Jacquemin
,
Fábris Kossoski
,
Pierre-François Loos
Article dans une revue
hal-04387158
v1
|
|
Modified expression for the Hamiltonian expectation value exploiting the short-range behavior of the wave function
Anthony Scemama
,
Andreas Savin
Article dans une revue
hal-04586442
v1
|
|
Compactification of Determinant Expansions via Transcorrelation
Abdallah Ammar
,
Anthony Scemama
,
Pierre-François Loos
,
Emmanuel Giner
Article dans une revue
hal-04570296
v1
|
|
Stochastically accelerated perturbative triples correction in coupled cluster calculations
Yann Damour
,
Alejandro Gallo
,
Anthony Scemama
Article dans une revue
hal-04590383
v1
|
|
Selected Configuration Interaction for Resonances
Yann Damour
,
Anthony Scemama
,
Fábris Kossoski
,
Pierre-François Loos
Article dans une revue
hal-04645813
v1
|
|
Improved Modularity and New Features in ipie: Towards Even Larger AFQMC Calculations on CPUs and GPUs at Zero and Finite Temperatures
Tong Jiang
,
Moritz Baumgarten
,
Pierre-François Loos
,
Ankit Mahajan
,
Anthony Scemama
et al.
Article dans une revue
hal-04624474
v1
|
|
Biorthonormal orbital optimization with a cheap core-electron free three-body correlation factor for Quantum Monte Carlo and Transcorrelation
Abdallah Ammar
,
Anthony Scemama
,
Emmanuel Giner
Article dans une revue
hal-04020133
v1
|
|
Diffusion Monte Carlo using domains in configuration space
Roland Assaraf
,
Emmanuel Giner
,
Vijay Gopal Chilkuri
,
Pierre-Francois Loos
,
Anthony Scemama
et al.
Article dans une revue
hal-03826402
v1
|
|
TREXIO: A File Format and Library for Quantum Chemistry
Evgeny Posenitskiy
,
Vijay Gopal Chilkuri
,
Abdallah Ammar
,
Michał Hapka
,
Katarzyna Pernal
et al.
Article dans une revue
hal-04011588
v2
|
|
Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor
Abdallah Ammar
,
Anthony Scemama
,
Emmanuel Giner
Article dans une revue
hal-04136834
v2
|
|
Ground-and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality
Yann Damour
,
Raúl Quintero-Monsebaiz
,
Michel Caffarel
,
Denis Jacquemin
,
Fábris Kossoski
et al.
Article dans une revue
hal-03844802
v1
|
|
Optimization of large determinant expansions in quantum Monte Carlo
Abdallah Ammar
,
Emmanuel Giner
,
Anthony Scemama
Article dans une revue
hal-03716808
v1
|
|
Extension of selected configuration interaction for transcorrelated methods
Abdallah Ammar
,
Anthony Scemama
,
Emmanuel Giner
Article dans une revue
hal-03720867
v1
|
|
Reference Energies for Cyclobutadiene: Automerization and Excited States
Enzo Monino
,
Martial Boggio-Pasqua
,
Anthony Scemama
,
Denis Jacquemin
,
Pierre-Francois Loos
Article dans une revue
hal-03638102
v1
|
|
A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities
Haihan Zhou
,
Anthony Scemama
,
Guangming Wang
,
Abdulgani Annaberdiyev
,
Benjamin Kincaid
et al.
Article dans une revue
hal-03354453
v1
|
|
Double excitation energies from quantum Monte Carlo using state-specific energy optimization
Stuart Shepard
,
Ramón Panadés-Barrueta
,
Saverio Moroni
,
Anthony Scemama
,
Claudia Filippi
Article dans une revue
hal-03740096
v1
|
|
The effect of uncertainty on building blocks in molecules
Andreas Savin
,
Anthony Scemama
Article dans une revue
hal-03611294
v1
|
|
Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes
Alice Cuzzocrea
,
Saverio Moroni
,
Claudia Filippi
,
Anthony Scemama
Article dans une revue
hal-03611327
v1
|
|
QUESTDB: a database of highly-accurate excitation energies for the electronic structure community
Mickaël Veril
,
Anthony Scemama
,
Michel Caffarel
,
Filippo Lipparini
,
Martial Boggio-Pasqua
et al.
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2021, 11 (5), pp.e1517. ⟨10.1002/wcms.1517⟩
Article dans une revue
hal-03032753
v1
|
|
Accurate full configuration interaction correlation energy estimates for five- and six-membered rings
Yann Damour
,
Mickaël Veril
,
Fábris Kossoski
,
Michel Caffarel
,
Denis Jacquemin
et al.
Article dans une revue
hal-03315299
v1
|
|
Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene
Monika Dash
,
Saverio Moroni
,
Claudia Filippi
,
Anthony Scemama
Article dans une revue
hal-03155718
v1
|
|
Excited States From State Specific Orbital Optimized Pair Coupled Cluster
Fábris Kossoski
,
Antoine Marie
,
Anthony Scemama
,
Michel Caffarel
,
Pierre-Francois Loos
Article dans une revue
hal-03193676
v2
|
|
Taming the fixed-node error in diffusion Monte Carlo via range separation
Anthony Scemama
,
Emmanuel Giner
,
Anouar Benali
,
Pierre-Francois Loos
Article dans une revue
hal-02921286
v1
|
|
Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals
Pierre-Francois Loos
,
Anthony Scemama
,
Martial Boggio-Pasqua
,
Denis Jacquemin
Article dans une revue
hal-03011529
v1
|
|
Variational principles in quantum Monte Carlo: the troubled story of variance minimization
Alice Cuzzocrea
,
Anthony Scemama
,
Wim J Briels
,
Saverio Moroni
,
Claudia Filippi
Article dans une revue
hal-02485688
v1
|
|
Density-Based Basis-Set Incompleteness Correction for GW Methods
Pierre-François Loos
,
Barthélémy Pradines
,
Anthony Scemama
,
Emmanuel Giner
,
Julien Toulouse
Article dans une revue
hal-02346969
v1
|
|
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules
Pierre-François Loos
,
Filippo Lipparini
,
Martial Boggio-Pasqua
,
Anthony Scemama
,
Denis Jacquemin
Article dans une revue
hal-02403471
v1
|
|
The Quest For Highly Accurate Excitation Energies: A Computational Perspective
Pierre-Francois Loos
,
Anthony Scemama
,
Denis Jacquemin
Article dans une revue
hal-02468226
v1
|
|
A basis-set error correction based on density-functional theory for strongly correlated molecular systems
Emmanuel Giner
,
Anthony Scemama
,
Pierre-François Loos
,
Julien Toulouse
Article dans une revue
hal-02458920
v2
|
|
Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies
Pierre-François Loos
,
Anthony Scemama
,
Ivan Duchemin
,
Denis Jacquemin
,
Xavier Blase
Article dans une revue
hal-02475410
v1
|
|
The performance of CIPSI on the ground state electronic energy of benzene
Pierre-Francois Loos
,
Yann Damour
,
Anthony Scemama
Article dans une revue
hal-02922278
v2
|
|
Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids
Anouar Benali
,
Kevin Gasperich
,
Kenneth D. Jordan
,
Thomas Applencourt
,
Ye Luo
et al.
Article dans une revue
hal-02919658
v1
|
|
Chemically Accurate Excitation Energies With Small Basis Sets
Emmanuel Giner
,
Anthony Scemama
,
Julien Toulouse
,
Pierre-Francois Loos
Article dans une revue
hal-02289341
v2
|
|
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Yann Garniron
,
Thomas Applencourt
,
Kevin Gasperich
,
Anouar Benali
,
Anthony Ferté
et al.
Article dans une revue
hal-02045595
v1
|
|
A Density-Based Basis-Set Correction for Wave Function Theory
Pierre-François Loos
,
Barthélémy Pradines
,
Anthony Scemama
,
Julien Toulouse
,
Emmanuel Giner
Article dans une revue
hal-02153216
v1
|
|
Reference Energies for Double Excitations
Pierre-François Loos
,
Martial Boggio-Pasqua
,
Anthony Scemama
,
Michel Caffarel
,
Denis Jacquemin
Article dans une revue
hal-01945031
v1
|
|
Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo
Anthony Scemama
,
Michel Caffarel
,
Anouar Benali
,
Denis Jacquemin
,
Pierre-Francois Loos
Article dans une revue
hal-02088494
v1
|
|
Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries
Monika Dash
,
Jonas Feldt
,
Saverio Moroni
,
Anthony Scemama
,
Claudia Filippi
Article dans une revue
hal-02308310
v1
|
|
Selected configuration interaction dressed by perturbation
Yann Garniron
,
Anthony Scemama
,
Emmanuel Giner
,
Michel Caffarel
,
Pierre-François Loos
Article dans une revue
hal-01858534
v1
|
|
Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS
Anthony Scemama
,
Yann Garniron
,
Michel Caffarel
,
Pierre-François Loos
Article dans une revue
hal-01679416
v1
|
|
Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo
Monika Dash
,
Saverio Moroni
,
Anthony Scemama
,
Claudia Filippi
Article dans une revue
hal-01873356
v1
|
|
Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
Anthony Scemama
,
Anouar Benali
,
Denis Jacquemin
,
Michel Caffarel
,
Pierre-François Loos
Article dans une revue
hal-01858533
v1
|
|
A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
Pierre-Francois Loos
,
Anthony Scemama
,
Aymeric Blondel
,
Yann Garniron
,
Michel Caffarel
et al.
Article dans une revue
hal-01858532
v1
|
|
Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster
Yann Garniron
,
Emmanuel Giner
,
Jean-Paul Malrieu
,
Anthony Scemama
Article dans une revue
hal-01522756
v1
|
|
Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
Yann Garniron
,
Anthony Scemama
,
Pierre-François Loos
,
Michel Caffarel
Article dans une revue
hal-01539064
v1
|
|
A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves
Emmanuel Giner
,
Celestino Angeli
,
Yann Garniron
,
Anthony Scemama
,
Jean-Paul Malrieu
Article dans une revue
hal-01539065
v1
|
|
Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects
Emmanuel Giner
,
Celestino Angeli
,
Anthony Scemama
,
Jean-Paul Malrieu
Article dans une revue
hal-01539066
v1
|
|
A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism
Emmanuel Giner
,
Grégoire David
,
Anthony Scemama
,
Jean-Paul Malrieu
Article dans une revue
hal-01298011
v1
|
|
Quantum Monte Carlo with very large multideterminant wavefunctions
Anthony Scemama
,
Thomas Applencourt
,
Emmanuel Giner
,
Michel Caffarel
Article dans une revue
hal-01358981
v1
|
|
Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule
Michel Caffarel
,
Thomas Applencourt
,
Emmanuel Giner
,
Anthony Scemama
Article dans une revue
hal-01327039
v1
|
|
Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions
Emmanuel Giner
,
Anthony Scemama
,
Michel Caffarel
Article dans une revue
hal-01136398
v1
|
|
Accurate nonrelativistic ground-state energies of 3d transition metal atoms
Anthony Scemama
,
Thomas Applencourt
,
Emmanuel Giner
,
Michel Caffarel
Article dans une revue
hal-01121736
v1
|
|
Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model
Elda Rossi
,
Stefano Evangelisti
,
Antonio Laganà
,
Antonio Monari
,
Sergio Rampino
et al.
Article dans une revue
istex
hal-03974789
v1
|
|
A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding
Anthony Scemama
,
Nicolas Renon
,
Mathias Rapacioli
Article dans une revue
hal-00992187
v1
|
|
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
Michel Caffarel
,
Emmanuel Giner
,
Anthony Scemama
,
Alejandro Ramírez-Solís
Article dans une revue
hal-01121580
v1
|
|
IRPF90, un generateur de code FORTRAN pour le calcul scientifique
Anthony Scemama
High-Performance Computing Magazine, 2014, 2 (2), pp.64
Article dans une revue
hal-01539068
v1
|
|
Simulations en Chimie : Les bénéfices des méthodes Monte-Carlo Quantique
Michel Caffarel
,
Anthony Scemama
High-Performance Computing Magazine, 2013, 6, pp.46-52
Article dans une revue
hal-01539071
v1
|
|
Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond
Anthony Scemama
,
Michel Caffarel
,
Emmanuel Oseret
,
William Jalby
Article dans une revue
hal-00736543
v2
|
|
Simulations en chimie : l'approche Monte-Carlo quantique
Michel Caffarel
,
Anthony Scemama
HPC magazine, 2013, pp.P. 44
Article dans une revue
hal-00876862
v1
|
|
Simulations in Chemistry: The Quantum Monte Carlo Methods
Michel Caffarel
,
Anthony Scemama
HPC Magazine, 2013
Article dans une revue
hal-01539070
v1
|
|
Further refinements of next-generation force fields -- Nonempirical localization of off-centered points in molecules
Robin Chaudret
,
Nohad Gresh
,
Andrés Cisneros
,
Anthony Scemama
,
Jean-Philip Piquemal
Article dans une revue
hal-00875425
v1
|
|
Un million d'atomes en chimie quantique
Anthony Scemama
,
Mathias Rapacioli
,
Nicolas Renon
High-Performance Computing Magazine, 2013
Article dans une revue
hal-01539069
v1
|
|
Using perturbatively selected configuration interaction in quantum Monte Carlo calculations
Emmanuel Giner
,
Anthony Scemama
,
Michel Caffarel
Article dans une revue
hal-00992090
v1
|
|
Les supercalculateurs décryptent la chimie du vivant
Michel Caffarel
,
Anthony Scemama
La Recherche, 2012, 469, pp.24-25
Article dans une revue
hal-00876667
v1
|
|
Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation
Anthony Scemama
,
Michel Caffarel
,
Robin Chaudret
,
Jean-Philip Piquemal
Article dans une revue
hal-00874618
v1
|
|
Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.
Aurelien de La Lande
,
Dennis R Salahub
,
Jacques Maddaluno
,
Anthony Scemama
,
Julien Pilme
et al.
Article dans une revue
istex
hal-00992047
v1
|
|
On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study
J. I. Amaro-Estrada
,
Anthony Scemama
,
Michel Caffarel
,
Alejandro Ramirez-Solis
Article dans une revue
hal-00875418
v1
|
|
Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
Mathias Rapacioli
,
Fernand Spiegelman
,
Anthony Scemama
,
André Mirtschink
Article dans une revue
hal-00844617
v1
|
|
The lithium-thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry
Michel Caffarel
,
Anthony Scemama
,
Alejandro Ramírez-Solís
Article dans une revue
istex
hal-00874606
v1
|
|
Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods
Fabienne Alary
,
Jean-Louis Heully
,
Anthony Scemama
,
Bénédicte Garreau-de Bonneval
,
Kathleen Moineau-Chane Ching
et al.
Article dans une revue
hal-00834777
v1
|
|
A theoretical study of linear beryllium chains: full configuration interaction.
Valentina Vetere
,
Antonio Monari
,
Anthony Scemama
,
Gian Luigi Bendazzoli
,
Stefano Evangelisti
Article dans une revue
hal-00875603
v1
|
|
Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function.
Michel Caffarel
,
Anthony Scemama
,
Alejandro Ramírez-Solís
Article dans une revue
hal-00875602
v1
|
|
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.
Jacqueline Bergès
,
Nicolas Varmenot
,
Anthony Scemama
,
Zohreh Abedinzadeh
,
Krzysztof Bobrowski
Article dans une revue
istex
hal-00875617
v1
|
|
Multireference quantum Monte Carlo study of the O4 molecule.
Michel Caffarel
,
Ramón Hernández-Lamoneda
,
Anthony Scemama
,
Alejandro Ramírez-Solís
Article dans une revue
hal-00875614
v1
|
|
Maximum probability domains from Quantum Monte Carlo Calculations
Anthony Scemama
,
Michel Caffarel
,
Andreas Savin
Article dans une revue
istex
hal-00875618
v1
|
|
Improved Monte Carlo estimators for the one-body density.
Roland Assaraf
,
Michel Caffarel
,
Anthony Scemama
Article dans une revue
hal-00875613
v1
|
|
An efficient sampling algorithm for variational Monte Carlo.
Anthony Scemama
,
Tony Lelièvre
,
Gabriel Stoltz
,
Eric Cancès
,
Michel Caffarel
Article dans une revue
hal-00875620
v1
|
|
Simple and efficient approach to the optimization of correlated wave functions
Anthony Scemama
,
Claudia Filippi
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2006, 73, pp.241101(R)
Article dans une revue
hal-00180167
v1
|
|
Investigating the volume maximizing the probability of finding ν electrons from variational monte carlo data
Anthony Scemama
Article dans une revue
hal-02457724
v1
|
|
Spectral, Kinetic, and Theoretical Studies of Sulfur-Centered Reactive Intermediates Derived from Thioethers Containing an Acetyl Group
Nicolas Varmenot
,
Jacqueline Bergès
,
Zohreh Abedinzadeh
,
Anthony Scemama
,
Grazyna Strzelczak
et al.
Article dans une revue
istex
hal-01539076
v1
|
|
Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data
Anthony Scemama
,
Patrick Chaquin
,
Michel Caffarel
Article dans une revue
hal-00875621
v1
|
|
Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations
Patrick Chaquin
,
Anthony Scemama
Article dans une revue
istex
hal-01539077
v1
|
|
Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds
Anthony Scemama
,
Patrick Chaquin
,
Marie-Claire Gazeau
,
Yves Bénilan
Article dans une revue
istex
hal-01539079
v1
|
|
Semi-empirical calculation of electronic absorption wavelengths of polyynes, monocyano- and dicyanopolyynes. Predictions for long chain compounds and carbon allotrope carbyne
Anthony Scemama
,
Patrick Chaquin
,
Marie-Claire Gazeau
,
Yves Bénilan
Article dans une revue
hal-01539078
v1
|
|
IR and UV spectroscopic data for polyynes: predictions for long carbon chain compounds in Titan's atmosphere
Véronique Vuitton
,
Anthony Scemama
,
Marie-Claire Gazeau
,
Patrick Chaquin
,
Yves Bénilan
Article dans une revue
istex
hal-01539080
v1
|