Zobrazeno 1 - 10
of 394
pro vyhledávání: '"Lipparini, Filippo"'
Autor:
Knysh, Iryna, Lipparini, Filippo, Blondel, Aymeric, Duchemin, Ivan, Blase, Xavier, Loos, Pierre-François, Jacquemin, Denis
To expand the QUEST database of highly-accurate vertical transition energies, we consider a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone, azobenzene, BODIPY, and naphthalimide. We compute, at the CC3 level of
Externí odkaz:
http://arxiv.org/abs/2407.09060
We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accuracy coupled-cluster (CC) calculations at costs almost comparable to t
Externí odkaz:
http://arxiv.org/abs/2407.00663
We explore Riemannian optimization methods for Restricted-Open-shell Hartree-Fock (ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After showing that ROHF and CASSCF can be reformulated as optimization problems on so-called fl
Externí odkaz:
http://arxiv.org/abs/2404.14655
Autor:
Greiner, Jonas, Gianni, Ivan, Nottoli, Tommaso, Lipparini, Filippo, Eriksen, Janus J., Gauss, Jürgen
Publikováno v:
J. Chem. Theory Comput. 20, 4663 (2024)
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FCI) method to incrementally approximate electronic structures within la
Externí odkaz:
http://arxiv.org/abs/2403.17836
Autor:
Bondanza, Mattia, Nottoli, Tommaso, Nottoli, Michele, Cupellini, Lorenzo, Lipparini, Filippo, Mennucci, Benedetta
We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA and other polarizable QM/MM methods based on induced point dipoles. The library, herein referred to as OpenMMPol, is free and open-sourced and is eng
Externí odkaz:
http://arxiv.org/abs/2401.14691
A novel implementation of the coupled-cluster singles and doubles (CCSD) approach is presented that is specifically tailored for the treatment of large, symmetric systems. It fully exploits Abelian point-group symmetry and the use of the Cholesky dec
Externí odkaz:
http://arxiv.org/abs/2312.03375
Publikováno v:
J. Phys. Chem. Lett. 14, 11069 (2023)
Molecules that violate Hund's rule and exhibit an inverted gap between the lowest singlet $S_1$ and triplet $T_1$ excited states have attracted considerable attention due to their potential applications in optoelectronics. Amongst these molecules, th
Externí odkaz:
http://arxiv.org/abs/2310.19768
A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamiltonian augmented with atomic-mean-field spin-orbit integrals (the X2CAM
Externí odkaz:
http://arxiv.org/abs/2309.08934
We present an algorithm to solve the CASSCF linear response equations that is both simple and efficient. The algorithm makes use of the well established symmetric and antisymmetric combinations of trial vectors, but further orthogonalizes them with r
Externí odkaz:
http://arxiv.org/abs/2307.14257
Autor:
Pes, Federica, Polack, Ètienne, Mazzeo, Patrizia, Dusson, Geneviève, Stamm, Benjamin, Lipparini, Filippo
This article proposes a so-called Quasi Time-Reversible (QTR G-Ext) scheme based on Grassmann extrapolation of density matrices for an accurate calculation of initial guesses in Born-Oppenheimer Molecular Dynamics simulations. The method shows excell
Externí odkaz:
http://arxiv.org/abs/2307.05653