QM/AMOEBA description of properties and dynamics of embedded molecules
We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …
Fast method for excited-state dynamics in complex systems and its application to the photoactivation of a blue light using flavin photoreceptor
The excited-state dynamics of molecules embedded in complex (bio) matrices is still a
challenging goal for quantum chemical models. Hybrid QM/MM models have proven to be …
challenging goal for quantum chemical models. Hybrid QM/MM models have proven to be …
A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born–Oppenheimer Molecular Dynamics
This Letter introduces the so-called Quasi Time-Reversible scheme based on Grassmann
extrapolation (QTR G-Ext) of density matrices for an accurate calculation of initial guesses in …
extrapolation (QTR G-Ext) of density matrices for an accurate calculation of initial guesses in …
Grassmann extrapolation of density matrices for Born–Oppenheimer molecular dynamics
Born–Oppenheimer molecular dynamics (BOMD) is a powerful but expensive technique.
The main bottleneck in a density functional theory BOMD calculation is the solution to the …
The main bottleneck in a density functional theory BOMD calculation is the solution to the …
Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wave Functions
We explore Riemannian optimization methods for Restricted-Open-shell Hartree–Fock
(ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After …
(ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After …
Accelerating the convergence of self-consistent field calculations using the many-body expansion
F Ballesteros, KU Lao - Journal of Chemical Theory and …, 2021 - ACS Publications
The balance between cost-effective and sufficiently accurate methods represents the
proverbial “promised land” for quantum chemistry calculations. The burden thus falls upon …
proverbial “promised land” for quantum chemistry calculations. The burden thus falls upon …
Calculating the distance from an electronic wave function to the manifold of Slater determinants through the geometry of Grassmannians
YA Aoto, MF da Silva - Physical Review A, 2020 - APS
The set of all electronic states that can be expressed as a single Slater determinant forms a
submanifold, isomorphic to the Grassmannian, of the projective Hilbert space of wave …
submanifold, isomorphic to the Grassmannian, of the projective Hilbert space of wave …
Mapping spin contamination-free potential energy surfaces using restricted open-shell methods with Grassmannians
The Lagrange-based Grassmann interpolation (G-Int) method has been extended for open-
shell systems using restricted open-shell (RO) methods. The performance of this method …
shell systems using restricted open-shell (RO) methods. The performance of this method …
The Grassmann interpolation method for spin-unrestricted open-shell systems
The recently reported Grassmann interpolation (G-Int) method [JA Tan and KU Lao, J. Chem.
Phys. 158, 051101 (2023)] has been extended to spin-unrestricted open-shell systems. In …
Phys. 158, 051101 (2023)] has been extended to spin-unrestricted open-shell systems. In …
[HTML][HTML] Generating accurate density matrices on the tangent space of a Grassmann manifold
Interpolating a density matrix from a set of known density matrices is not a trivial task. This is
because a linear combination of density matrices does not necessarily correspond to …
because a linear combination of density matrices does not necessarily correspond to …