3 papers
cs.MS2026
SeQuant Framework for Symbolic and Numerical Tensor Algebra. I. Core Capabilities
Bimal Gaudel, Robert G. Adam, Ajay Melekamburath +5
SeQuant is an open-source library for symbolic algebra of tensors over commutative (scalar) and non-commutative (operator) rings. The key innovation supporting most of its function…
physics.chem-ph2025
Towards Balanced Description of Ground and Excited States with Transcorrelated F12 Methods
Conner Masteran, Bimal Gaudel, Edward F. Valeev
By correlating only the 1-particle states occupied in the reference determinant the conventional design for the single-reference R12/F12 explicitly-correlated methods biases them t…
physics.chem-ph2025
Slimmer Geminals For Accurate F12 Electronic Structure Models
Samuel R. Powell, Kshitijkumar A. Surjuse, Bimal Gaudel +1
The Slater-type F12 geminal lengthscales originally tuned for the second-order Møller-Plesset F12 method are too large for higher-order F12 methods formulated using the SP (diagon…