A. Scemama

发表

Selected configuration interaction dressed by perturbation.

Yann Garniron, A. Scemama, E. Giner, 2018, The Journal of chemical physics.

The performance of CIPSI on the ground state electronic energy of benzene.

A. Scemama, Pierre-François Loos, Yann Damour, 2020, The Journal of chemical physics.

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, 2016, The Journal of chemical physics.

Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions.

Michel Caffarel, Emmanuel Giner, Anthony Scemama, 2014, The Journal of chemical physics.

Using perturbatively selected configuration interaction in quantum Monte Carlo calculations

Michel Caffarel, Emmanuel Giner, Anthony Scemama, 2013 .

Electron pair localization function: a practical tool to visualize electron localization in molecules from quantum Monte Carlo data.

Michel Caffarel, Patrick Chaquin, Anthony Scemama, 2004, The Journal of chemical physics.

On the stability of Be3: a benchmark complete active space self-consistent field + averaged quadratic coupled cluster study.

A. Scemama, M. Caffarel, A. Ramírez-Solís, 2011, The Journal of chemical physics.

Self-consistent electron–nucleus cusp correction for molecular orbitals

A. Scemama, M. Caffarel, Pierre-François Loos, 2019, State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More.

Using CIPSI nodes in diffusion Monte Carlo

A. Scemama, E. Giner, M. Caffarel, 2016, 1607.06742.

Accurate nonrelativistic ground-state energies of 3d transition metal atoms.

A. Scemama, E. Giner, M. Caffarel, 2014, The Journal of chemical physics.

Taming the fixed-node error in diffusion Monte Carlo via range separation.

A. Scemama, E. Giner, Pierre-François Loos, 2020, The Journal of chemical physics.

Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo

A. Scemama, M. Caffarel, Pierre-François Loos, 2019, Results in Chemistry.

Reference Energies for Double Excitations.

A. Scemama, M. Caffarel, Pierre-François Loos, 2018, Journal of chemical theory and computation.

Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes.

A. Scemama, M. Caffarel, Pierre-François Loos, 2018, The Journal of chemical physics.

A quantum Monte Carlo study of systems with e_ective core potentials and node nonlinearities

A. Scemama, M. Caffarel, L. Mitas, 2021, Chemical Physics.

Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of FeS.

Yann Garniron, A. Scemama, M. Caffarel, 2017, Journal of chemical theory and computation.

Optimization of Large Determinant Expansions in Quantum Monte Carlo.

A. Scemama, E. Giner, A. Ammar, 2022, Journal of chemical theory and computation.

Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids-A case study in diamond.

A. Scemama, M. Caffarel, Pierre-François Loos, 2020, The Journal of chemical physics.

Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects

A. Scemama, E. Giner, J. Malrieu, 2017 .

IR and UV spectroscopic data for polyynes: predictions for long carbon chain compounds in Titan's atmosphere.

A. Scemama, V. Vuitton, Y. Bénilan, 2001, Advances in space research : the official journal of the Committee on Space Research.

Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization

A. Scemama, C. Filippi, S. Moroni, 2022, Journal of chemical theory and computation.

The Quest For Highly Accurate Excitation Energies: A Computational Perspective.

A. Scemama, Pierre-François Loos, D. Jacquemin, 2020, The journal of physical chemistry letters.

Semi-empirical calculation of electronic absorption wavelengths of polyynes, monocyano- and dicyanopolyynes. Predictions for long chain compounds and carbon allotrope carbyne

A. Scemama, Y. Bénilan, P. Chaquin, 2002 .

Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations

A. Scemama, P. Chaquin, 2004 .

Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality

A. Scemama, M. Caffarel, Pierre-François Loos, 2022, 2211.04120.

Reference Energies for Cyclobutadiene: Automerization and Excited States.

A. Scemama, Pierre-François Loos, D. Jacquemin, 2022, The journal of physical chemistry. A.

Spectral, Kinetic, and Theoretical Studies of Sulfur-Centered Reactive Intermediates Derived from Thioethers Containing an Acetyl Group

A. Scemama, J. Bergès, K. Bobrowski, 2004 .

Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality.

A. Scemama, M. Caffarel, Pierre-François Loos, 2022, Journal of chemical theory and computation.

Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo

A. Scemama, C. Filippi, S. Moroni, 2018, Journal of chemical theory and computation.

Simple and efficient approach to the optimization of correlated wave functions

A. Scemama, C. Filippi, 2005, cond-mat/0511278.

Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries

A. Scemama, C. Filippi, S. Moroni, 2019, Journal of chemical theory and computation.

Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods

A. Scemama, M. Caffarel, J. Heully, 2010 .

A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules.

A. Scemama, Pierre-François Loos, F. Lipparini, 2019, Journal of chemical theory and computation.

A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals.

A. Scemama, Pierre-François Loos, D. Jacquemin, 2020, Journal of chemical theory and computation.

Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds

Patrick Chaquin, Yves Benilan, Anthony Scemama, 2002 .

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks.

Yann Garniron, A. Scemama, M. Caffarel, 2018, Journal of chemical theory and computation.

A theoretical study of linear beryllium chains: full configuration interaction.

Valentina Vetere, Stefano Evangelisti, Antonio Monari, 2009, The Journal of chemical physics.

A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding.

Nicolas Renon, Anthony Scemama, Mathias Rapacioli, 2014, Journal of chemical theory and computation.

A Sparse SCF algorithm and its parallel implementation: Application to DFTB pdf

Anthony Scemama, Nicolas Renon, Mathias Rapacioli, 2014, ArXiv.

Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond

William Jalby, Anthony Scemama, Michel Caffarel, 2012, J. Comput. Chem..

Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid

Michel Caffarel, Antonio Monari, Anthony Scemama, 2012 .

Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies.

A. Scemama, X. Blase, I. Duchemin, 2020, The journal of physical chemistry letters.

A Density-Based Basis-Set Incompleteness Correction for GW Methods.

A. Scemama, E. Giner, J. Toulouse, 2019, Journal of chemical theory and computation.

Accurate full configuration interaction correlation energy estimates for five- and six-membered rings.

A. Scemama, M. Caffarel, Yann Damour, 2021, The Journal of chemical physics.

QUESTDB: A database of highly accurate excitation energies for the electronic structure community

A. Scemama, M. Caffarel, F. Lipparini, 2020, WIREs Computational Molecular Science.

Spin-adapted selected configuration interaction in a determinant basis

A. Scemama, T. Applencourt, Kevin Gasperich, 2018, New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes.

Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster

A. Scemama, M. Caffarel, F. Kossoski, 2021, Journal of chemical theory and computation.

Extension of selected configuration interaction for transcorrelated methods.

A. Scemama, E. Giner, A. Ammar, 2022, The Journal of chemical physics.

Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction.

A. Scemama, F. Spiegelman, M. Rapacioli, 2011, Journal of chemical theory and computation.

IRPF90: a programming environment for high performance computing pdf

Anthony Scemama, A. Scemama, 2009, ArXiv.

Diffusion Monte Carlo using domains in configuration space

A. Scemama, E. Giner, M. Caffarel, 2022, Physical Review B.

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs.

Anthony Scemama, Michel Caffarel, Nicolas Renon, 2019, Journal of chemical theory and computation.

A basis-set error correction based on density-functional theory for strongly correlated molecular systems.

A. Scemama, E. Giner, J. Toulouse, 2020, The Journal of chemical physics.

Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory.

Yann Garniron, A. Scemama, M. Caffarel, 2017, The Journal of chemical physics.

Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster.

Yann Garniron, A. Scemama, E. Giner, 2017, The Journal of chemical physics.

A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism.

A. Scemama, E. Giner, J. Malrieu, 2016, The Journal of chemical physics.

Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes

A. Scemama, C. Filippi, Alice Cuzzocrea, 2021, Journal of chemical theory and computation.

Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene

A. Scemama, C. Filippi, S. Moroni, 2021, Journal of chemical theory and computation.

Quantum Monte Carlo with very large multideterminant wavefunctions

Anthony Scemama, Michel Caffarel, Thomas Applencourt, 2015, J. Comput. Chem..

Variational Principles in Quantum Monte Carlo: The Troubled Story of Variance Minimization

A. Scemama, W. Briels, C. Filippi, 2020, Journal of chemical theory and computation.

TREXIO: A file format and library for quantum chemistry.

Edgar Josué Landinez Borda, A. Alavi, A. Scemama, 2023, The Journal of chemical physics.

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Kim K. Baldridge, Sergio Rampino, Attila Tajti, 2014, J. Comput. Chem..

Maximum probability domains from Quantum Monte Carlo calculations

Andreas Savin, Anthony Scemama, Michel Caffarel, 2007, J. Comput. Chem..

Improved Monte Carlo estimators for the one-body density.

A. Scemama, M. Caffarel, R. Assaraf, 2007, Physical review. E, Statistical, nonlinear, and soft matter physics.

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, 2014, Journal of chemical theory and computation.

What is the number of electrons in a spatial domain?

A. Savin, A. Scemama, 2022, 2205.09365.

Further refinements of next-generation force fields — Nonempirical localization of off-centered points in molecules

A. Scemama, N. Gresh, J. Piquemal, 2013 .

INVESTIGATING THE VOLUME MAXIMIZING THE PROBABILITY OF FINDING ν ELECTRONS FROM VARIATIONAL MONTE CARLO DATA

A. Scemama, 2005 .

QMC=Chem: A Quantum Monte Carlo Program for Large-Scale Simulations in Chemistry at the Petascale Level and beyond

William Jalby, Anthony Scemama, Michel Caffarel, 2012, VECPAR.

Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation.

A. Scemama, E. Giner, A. Ammar, 2023, Journal of chemical theory and computation.

Chemically accurate excitation energies with small basis sets.

A. Scemama, E. Giner, J. Toulouse, 2019, The Journal of chemical physics.

A Density-Based Basis-Set Correction for Wave Function Theory.

A. Scemama, E. Giner, J. Toulouse, 2019, The journal of physical chemistry letters.

Spin adaptation with determinant-based selected configuration interaction

A. Scemama, T. Applencourt, Kevin Gasperich, 2018 .

A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves.

Yann Garniron, A. Scemama, E. Giner, 2017, The Journal of chemical physics.

Efficiency of a Multi-Reference Coupled Cluster method

A. Scemama, E. Giner, J. Malrieu, 2015, 1509.03114.

Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation.

Jean-Philip Piquemal, Michel Caffarel, Robin Chaudret, 2011, Journal of chemical theory and computation.

An efficient sampling algorithm for variational Monte Carlo.

T. Lelièvre, A. Scemama, M. Caffarel, 2006, The Journal of chemical physics.

A. Scemama, E. Giner, A. Ammar, 2023, The Journal of chemical physics.

A Density-Based Basis-Set Correction for Wave Function Theory.

A. Scemama, E. Giner, J. Toulouse, 2019, The journal of physical chemistry letters.

Reference Energies for Double Excitations.

A. Scemama, M. Caffarel, D. Jacquemin, 2018, Journal of chemical theory and computation.

Selected configuration interaction dressed by perturbation.

Yann Garniron, A. Scemama, E. Giner, 2018, The Journal of chemical physics.

Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes.

A. Scemama, M. Caffarel, A. Benali, 2018, The Journal of chemical physics.

Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of FeS.

Yann Garniron, A. Scemama, M. Caffarel, 2017, Journal of chemical theory and computation.

Spin‐driven activation of dioxygen in various metalloenzymes and their inspired models

A. Scemama, M. Caffarel, D. Salahub, 2011, J. Comput. Chem..