171 citations · 1.2k across the 40 of their papers we have counts for
31 papers · 1 filter
Transcorrelated Random-Phase Approximation
Abdallah Ammar, Enzo Monino, Anthony Scemama +2
We extend the random-phase approximation (RPA) to the non-Hermitian transcorrelated (TC) Hamiltonian, which explicitly includes three-body interactions generated by a Jastrow corre…
QMCkl: A Kernel Library for Quantum Monte Carlo Applications
Emiel Slootman, Vijay Gopal Chilkuri, Aurelien Delval +16
Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provid…
Compactification of Determinant Expansions via Transcorrelation
Abdallah Ammar, Anthony Scemama, Pierre-François Loos +1
Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational co…
Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor
Abdallah Ammar, Anthony Scemama, Emmanuel Giner
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The b…
Basis-set correction based on density-functional theory: Linear-response formalism for excited-state energies
Diata Traore, Emmanuel Giner, Julien Toulouse
The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functi…
Production of positronium chloride: A study of the charge exchange reaction between Ps and Cl
K. Lévêque-Simon, A. Camper, R. Taïeb +3
We present cross sections for the formation of positronium chloride (PsCl) in its ground state from the charge exchange between positronium (Ps) and chloride (Cl) in the range…
Bi-orthonormal orbital optimization with a cheap core-electron free three-body correlation factor for Quantum Monte Carlo and Transcorrelation
Abdallah Ammar, Anthony Scemama, Emmanuel Giner
We introduce a novel three-body correlation factor that is designed to vanish in the core region around each nucleus and approach a universal two-body correlation factor for valenc…
Optimization of large determinant expansions in quantum Monte Carlo
Abdallah Ammar, Emmanuel Giner, Anthony Scemama
We present a new method for the optimization of large configuration interaction (CI) expansions in the quantum Monte Carlo (QMC) framework. The central idea here is to replace the…
Basis-set correction for coupled-cluster estimation of dipole moments
Diata Traore, Julien Toulouse, Emmanuel Giner
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory…
Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model
Diata Traore, Emmanuel Giner, Julien Toulouse
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function met…
Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections
Yuan Yao, Emmanuel Giner, Tyler A. Anderson +2
The semistochastic heat-bath configuration interaction (SHCI) method is a selected configuration interaction plus perturbation theory method that has provided near-full configurati…
Taming the fixed-node error in diffusion Monte Carlo via range separation
Anthony Scemama, Emmanuel Giner, Anouar Benali +1
By combining density-functional theory (DFT) and wave function theory (WFT) via the range separation (RS) of the interelectronic Coulomb operator, we obtain accurate fixed-node dif…
Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method
Yuan Yao, Emmanuel Giner, Junhao Li +2
The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory m…
Relativistic short-range exchange energy functionals beyond the local-density approximation
Julien Paquier, Emmanuel Giner, Julien Toulouse
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the n…
A basis-set error correction based on density-functional theory for strongly correlated molecular systems
Emmanuel Giner, Anthony Scemama, Pierre-François Loos +1
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. P…
A Density-Based Basis-Set Incompleteness Correction for GW Methods
Pierre-François Loos, Barthélémy Pradines, Anthony Scemama +2
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called approximation, suffer from the usual slow…
Chemically Accurate Excitation Energies With Small Basis Sets
Emmanuel Giner, Anthony Scemama, Julien Toulouse +1
By combining extrapolated selected configuration interaction (sCI) energies obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algo…
A Density-Based Basis-Set Correction For Wave Function Theory
Pierre-François Loos, Bathélemy Pradines, Anthony Scemama +2
We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the…
Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density
Anthony Ferté, Emmanuel Giner, Julien Toulouse
We introduce an approximation to the short-range correlation energy functional with multide-terminantal reference involved in a variant of range-separated density-functional theory…
Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach
Emmanuel Giner, Barthélémy Pradines, Anthony Ferté +3
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define…
Selected configuration interaction dressed by perturbation
Yann Garniron, Anthony Scemama, Emmanuel Giner +2
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the deter…
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 +2
The present paper introduces a new multi-reference perturbation approach developed at second order, based on a Jeziorsky-Mokhorst expansion using individual Slater determinants as…
Alternative definition of excitation amplitudes in Multi-Reference state-specific Coupled Cluster
Yann Garniron, Emmanuel Giner, Jean-Paul Malrieu +1
A central difficulty of state-specific Multi-Reference Coupled Cluster (MR-CC) formalisms concerns the definition of the amplitudes of the single and double excitation operators ap…
Using CIPSI nodes in diffusion Monte Carlo
Michel Caffarel, Thomas Applencourt, Emmanuel Giner +1
Several aspects of the recently proposed DMC-CIPSI approach consisting in using selected Configuration Interaction (SCI) approaches such as CIPSI (Configuration Interaction using a…