Andrew C Simmonett

6PUBLICATIONS
70CO-AUTHORS
Programming languagesStatistical mechanics in chemistryMicroelectromechanical systems (MEMS)Theoretical quantum chemistryCondensed matter modelling and density functional theory
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Publications (6)

|Dec 02, 2021
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Daniel G A Smith, Annabelle T Lolinco, Zachary L Glick

|Mar 16, 2021
Analytical Hessians for Ewald and particle mesh Ewald electrostatics.

Andrew C Simmonett, Bernard R Brooks

|Feb 09, 2021
A compression strategy for particle mesh Ewald theory.

Andrew C Simmonett, Bernard R Brooks

|Jan 15, 2021
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.

Xiaoliang Pan, Kwangho Nam, Evgeny Epifanovsky

|May 17, 2020
Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Daniel G A Smith, Lori A Burns, Andrew C Simmonett

|Nov 04, 2017
Mapping the Drude polarizable force field onto a multipole and induced dipole model.

Jing Huang, Andrew C Simmonett, Frank C Pickard

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Frequent Collaborators

2 joint publications

Zachary L Glick

2 joint publications

Jeffrey B Schriber

2 joint publications

Daniel G A Smith

2 joint publications

Lori A Burns