Fragmentation methods: A route to accurate calculations on large systems
MS Gordon, DG Fedorov, SR Pruitt… - Chemical …, 2012 - ACS Publications
Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …
on larger and larger molecules and molecular systems, as well as condensed phase …
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Recent developments in the fragment molecular orbital (FMO) method for theoretical
formulation, implementation, and application to nano and biomolecular systems are …
formulation, implementation, and application to nano and biomolecular systems are …
Exploring chemistry with the fragment molecular orbital method
DG Fedorov, T Nagata, K Kitaura - Physical Chemistry Chemical …, 2012 - pubs.rsc.org
The fragment molecular orbital (FMO) method makes possible nearly linear scaling
calculations of large molecular systems, such as water clusters, proteins and DNA. In …
calculations of large molecular systems, such as water clusters, proteins and DNA. In …
The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications
DG Fedorov - Wiley Interdisciplinary Reviews: Computational …, 2017 - Wiley Online Library
The physical picture of the fragment molecular orbital (FMO) method is described on the
basis of a many‐body expansion with terms describing the polarization of isolated …
basis of a many‐body expansion with terms describing the polarization of isolated …
Divide-and-conquer linear-scaling quantum chemical computations
Fragmentation and embedding schemes are of great importance when applying quantum-
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …
Fully analytic energy gradient in the fragment molecular orbital method
T Nagata, K Brorsen, DG Fedorov, K Kitaura… - The Journal of …, 2011 - pubs.aip.org
The Z-vector equations are derived and implemented for solving the response term due to
the external electrostatic potentials, and the corresponding contribution is added to the …
the external electrostatic potentials, and the corresponding contribution is added to the …
Energy decomposition analysis in solution based on the fragment molecular orbital method
DG Fedorov, K Kitaura - The Journal of Physical Chemistry A, 2012 - ACS Publications
We develop the pair interaction energy decomposition analysis (PIEDA) in solution by
combining the fragment molecular orbital (FMO) method with the polarizable continuum …
combining the fragment molecular orbital (FMO) method with the polarizable continuum …
Efficient and accurate fragmentation methods
Conspectus Three novel fragmentation methods that are available in the electronic structure
program GAMESS (general atomic and molecular electronic structure system) are discussed …
program GAMESS (general atomic and molecular electronic structure system) are discussed …
Geometry optimization of the active site of a large system with the fragment molecular orbital method
DG Fedorov, Y Alexeev, K Kitaura - The Journal of Physical …, 2011 - ACS Publications
An efficient formulation of the fragment molecular orbital method is introduced based on
dividing the system into frozen and polarizable domains. The former is computed once …
dividing the system into frozen and polarizable domains. The former is computed once …
Fragment molecular orbital molecular dynamics with the fully analytic energy gradient
KR Brorsen, N Minezawa, F Xu… - Journal of chemical …, 2012 - ACS Publications
Fragment molecular orbital molecular dynamics (FMO-MD) with periodic boundary
conditions is performed on liquid water using the analytic energy gradient, the electrostatic …
conditions is performed on liquid water using the analytic energy gradient, the electrostatic …