TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
The ground state electronic energy of benzene
JJ Eriksen, TA Anderson, JE Deustua… - The journal of …, 2020 - ACS Publications
We report on the findings of a blind challenge devoted to determining the frozen-core, full
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …
The static–dynamic–static family of methods for strongly correlated electrons: methodology and benchmarking
A series of methods (SDSCI, SDSPT2, iCI, iCIPT2, iCISCF (2), iVI, and iCAS) is introduced to
accurately describe strongly correlated systems of electrons. Born from the (restricted) static …
accurately describe strongly correlated systems of electrons. Born from the (restricted) static …
[HTML][HTML] TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
Developed over the past decade, TeraChem is an electronic structure and ab initio
molecular dynamics software package designed from the ground up to leverage graphics …
molecular dynamics software package designed from the ground up to leverage graphics …
Iterative configuration interaction with selection
Even when starting with very poor initial guess, the iterative configuration interaction (iCI)
approach [J. Chem. Theory Comput. 12, 1169 (2016)] for strongly correlated electrons can …
approach [J. Chem. Theory Comput. 12, 1169 (2016)] for strongly correlated electrons can …
[HTML][HTML] CAS without SCF—Why to use CASCI and where to get the orbitals
The complete active space self-consistent field (CASSCF) method has seen broad adoption
due to its ability to describe the electronic structure of both the ground and excited states of …
due to its ability to describe the electronic structure of both the ground and excited states of …
The shape of full configuration interaction to come
JJ Eriksen - The Journal of Physical Chemistry Letters, 2020 - ACS Publications
We present a Perspective on what the future holds for full configuration interaction (FCI)
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …
[HTML][HTML] An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices
C Kollmar, K Sivalingam, Y Guo… - The Journal of Chemical …, 2021 - pubs.aip.org
A factorization of the matrix elements of the Dyall Hamiltonian in N-electron valence state
perturbation theory allowing their evaluation with a computational effort comparable to the …
perturbation theory allowing their evaluation with a computational effort comparable to the …
Distributed implementation of full configuration interaction for one trillion determinants
H Gao, S Imamura, A Kasagi… - Journal of Chemical …, 2024 - ACS Publications
Full configuration interaction (FCI) can provide an exact molecular ground-state energy
within a given basis set and serve as a benchmark for approximate methods in quantum …
within a given basis set and serve as a benchmark for approximate methods in quantum …
Further development of iCIPT2 for strongly correlated electrons
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with
selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 2020, 16 …
selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 2020, 16 …