378 citations · 3.1k across the 72 of their papers we have counts for
10 papers · 1 filter
Shifting sands of hardware and software in exascale quantum mechanical simulations
Ravindra Shinde, Claudia Filippi, Anthony Scemama +1
The era of exascale computing presents both exciting opportunities and unique challenges for quantum mechanical simulations. Although the transition from petaflops to exascale comp…
Selected Configuration Interaction for Resonances
Yann Damour, Anthony Scemama, Fábris Kossoski +1
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However,…
Long-range configuration interaction with an ab initio short-range correction and an asymptotic lower bound
Anthony Scemama, Andreas Savin
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six…
A modified expression for the Hamiltonian expectation value exploiting the short-range behavior of the wave function
Anthony Scemama, Andreas Savin
The expectation value of the Hamiltonian using a model wave function is widely used to estimate the eigenvalues of electronic Hamiltonians. We explore here a modified formula for m…
Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures
Tong Jiang, Moritz K. A. Baumgarten, Pierre-François Loos +6
ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(…
Stochastically accelerated perturbative triples correction in coupled cluster calculations
Yann Damour, Alejandro Gallo, Anthony Scemama
We introduce a novel algorithm that leverages stochastic sampling techniques to compute the perturbative triples correction in the coupled-cluster (CC) framework. By combining elem…
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…
Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection
Anthony Scemama, Andreas Savin
In this article, we explore the construction of Hamiltonians with long-range interactions and their corrections using the short-range behavior of the wave function. A key aspect of…
Go Green: Selected Configuration Interaction as a More Sustainable Alternative for High Accuracy
Pierre-François Loos, Yann Damour, Abdallah Ammar +3
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybr…
State-Specific Coupled-Cluster Methods for Excited States
Yann Damour, Anthony Scemama, Denis Jacquemin +2
We reexamine CCSD, a state-specific coupled-cluster (CC) with single and double excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau det…