Sarai Dery Folkestad
About
I work with method and software development in molecular electronic structure theory. My interests include
- Development of reduced space coupled cluster models
- Spin-adapted models for open shell systems
- Development of open-source electronic structure software
In the quantum chemistry group at NTNU, we develop the eT software program (https://www.etprogram.org)
Publications
2024
-
Dey, Sourav;
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Koch, Henrik;
Krylov, Anna I..
(2024)
Core-ionization spectrum of liquid water.
Physical Chemistry, Chemical Physics - PCCP
Academic article
-
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Paul, Regina;
Coriani, Sonia;
Odelius, Michael;
Iannuzzi, Marcella.
(2024)
Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory.
Nature Communications
Academic article
-
Paul, Regina;
Folkestad, Sarai Dery;
Sannes, Bendik Støa;
Høyvik, Ida-Marie.
(2024)
Particle-Breaking Unrestricted Hartree-Fock Theory for Open Molecular Systems.
Journal of Physical Chemistry A
Academic article
-
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Paul, Regina;
Reinholdt, Peter;
Coriani, Sonia;
Odelius, Michael.
(2024)
Quantum Mechanical Versus Molecular Mechanical Embedding Schemes: A Study of the X-ray Absorption Spectra of Aqueous Ammonia and Ammonium.
Journal of Chemical Theory and Computation
Academic article
2023
-
Schnack-Petersen, Anna Kristina;
Moitra, Torsha;
Folkestad, Sarai Dery;
Coriani, Sonia.
(2023)
New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering.
Journal of Physical Chemistry A
Academic article
-
Folkestad, Sarai Dery;
Sannes, Bendik Støa;
Koch, Henrik.
(2023)
Entanglement coupled cluster theory: Exact spin-adaptation.
Journal of Chemical Physics
Academic article
-
Folkestad, Sarai Dery;
Koch, Henrik.
(2023)
Triplet Excited States with Multilevel Coupled Cluster Theory.
Journal of Chemical Theory and Computation
Academic article
-
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Ponzi, Aurora;
Grazioli, Cesare;
Coreno, Marcello;
de Simone, Monica.
(2023)
Electronic Characterization of Glycolaldehyde: Experimental and Theoretical Insights from the Core- and Valence-Level Spectroscopy.
Journal of Physical Chemistry A
Academic article
-
Matveeva, Regina;
Folkestad, Sarai Dery;
Høyvik, Ida-Marie.
(2023)
Particle-breaking Hartree-Fock Theory for open molecular systems.
Journal of Physical Chemistry A
Article in business/trade/industry journal
2022
-
Folkestad, Sarai Dery;
Matveeva, Regina;
Høyvik, Ida-Marie;
Koch, Henrik.
(2022)
Implementation of Occupied and Virtual Edmiston-Ruedenberg Orbitals Using Cholesky Decomposed Integrals.
Journal of Chemical Theory and Computation
Academic article
-
Matveeva, Regina;
Folkestad, Sarai Dery;
Høyvik, Ida-Marie.
(2022)
Particle-Breaking Hartree-Fock Theory for Open Molecular Systems.
Journal of Physical Chemistry A
Academic article
-
Paul, Alexander Christian;
Folkestad, Sarai Dery;
Myhre, Rolf Heilemann;
Koch, Henrik.
(2022)
Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3.
Journal of Chemical Theory and Computation
Academic article
2021
-
Folkestad, Sarai Dery;
Kjønstad, Eirik Fadum;
Goletto, Linda;
Koch, Henrik.
(2021)
Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems.
Journal of Chemical Theory and Computation
Academic article
-
Goletto, Linda;
Giovannini, Tommaso;
Folkestad, Sarai Dery;
Koch, Henrik.
(2021)
Combining multilevel Hartree–Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions.
Physical Chemistry, Chemical Physics - PCCP
Academic article
-
Hohenstein, Edward G;
Yu, Jimmy;
Bannwarth, Christoph;
Holmgaard List, Nanna;
Paul, Alexander Christian;
Folkestad, Sarai Dery.
(2021)
Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory.
Journal of Chemical Theory and Computation
Academic article
-
Goletto, Linda;
Kjønstad, Eirik Fadum;
Folkestad, Sarai D.;
Høyvik, Ida-Marie;
Koch, Henrik.
(2021)
Linear-Scaling Implementation of Multilevel Hartree-Fock Theory.
Journal of Chemical Theory and Computation
Academic article
-
Wolf, Thomas J. A.;
Paul, Alexander Christian;
Folkestad, Sarai Dery;
Myhre, Rolf Heilemann;
Cryan, James P.;
Berrah, Nora.
(2021)
Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine .
Faraday discussions
Academic article
2020
-
Folkestad, Sarai Dery;
Koch, Henrik.
(2020)
Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations.
Journal of Chemical Theory and Computation
Academic article
-
Folkestad, Sarai Dery;
Kjønstad, Eirik Fadum;
Myhre, Rolf Heilemann;
Andersen, Josefine;
Balbi, Alice;
Coriani, Sonia.
(2020)
eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods.
Journal of Chemical Physics
Academic article
-
Kjønstad, Eirik Fadum;
Folkestad, Sarai Dery;
Koch, Henrik.
(2020)
Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations.
Journal of Chemical Physics
Academic article
-
Koch, Henrik;
Andersen, Josefine;
Balbi, Alice;
Coriani, Sonia;
Folkestad, Sarai Dery;
Giovannini, Tommaso.
(2020)
eT - an electronic structure program.
Software
2019
-
Folkestad, Sarai Dery;
Kjønstad, Eirik Fadum;
Koch, Henrik.
(2019)
An efficient algorithm for Cholesky decomposition of electron repulsion integrals.
Journal of Chemical Physics
Academic article
-
Folkestad, Sarai Dery;
Koch, Henrik.
(2019)
Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbital.
Journal of Chemical Theory and Computation
Academic article
2016
-
Folkestad, Sarai Dery;
Høyvik, Ida-Marie.
(2016)
Coupled Cluster for High-Spin Open-Shell Systems.
NTNU-IKJ
Masters thesis
Journal publications
-
Dey, Sourav;
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Koch, Henrik;
Krylov, Anna I..
(2024)
Core-ionization spectrum of liquid water.
Physical Chemistry, Chemical Physics - PCCP
Academic article
-
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Paul, Regina;
Coriani, Sonia;
Odelius, Michael;
Iannuzzi, Marcella.
(2024)
Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory.
Nature Communications
Academic article
-
Paul, Regina;
Folkestad, Sarai Dery;
Sannes, Bendik Støa;
Høyvik, Ida-Marie.
(2024)
Particle-Breaking Unrestricted Hartree-Fock Theory for Open Molecular Systems.
Journal of Physical Chemistry A
Academic article
-
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Paul, Regina;
Reinholdt, Peter;
Coriani, Sonia;
Odelius, Michael.
(2024)
Quantum Mechanical Versus Molecular Mechanical Embedding Schemes: A Study of the X-ray Absorption Spectra of Aqueous Ammonia and Ammonium.
Journal of Chemical Theory and Computation
Academic article
-
Schnack-Petersen, Anna Kristina;
Moitra, Torsha;
Folkestad, Sarai Dery;
Coriani, Sonia.
(2023)
New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering.
Journal of Physical Chemistry A
Academic article
-
Folkestad, Sarai Dery;
Sannes, Bendik Støa;
Koch, Henrik.
(2023)
Entanglement coupled cluster theory: Exact spin-adaptation.
Journal of Chemical Physics
Academic article
-
Folkestad, Sarai Dery;
Koch, Henrik.
(2023)
Triplet Excited States with Multilevel Coupled Cluster Theory.
Journal of Chemical Theory and Computation
Academic article
-
Folkestad, Sarai Dery;
Paul, Alexander Christian;
Ponzi, Aurora;
Grazioli, Cesare;
Coreno, Marcello;
de Simone, Monica.
(2023)
Electronic Characterization of Glycolaldehyde: Experimental and Theoretical Insights from the Core- and Valence-Level Spectroscopy.
Journal of Physical Chemistry A
Academic article
-
Matveeva, Regina;
Folkestad, Sarai Dery;
Høyvik, Ida-Marie.
(2023)
Particle-breaking Hartree-Fock Theory for open molecular systems.
Journal of Physical Chemistry A
Article in business/trade/industry journal
-
Folkestad, Sarai Dery;
Matveeva, Regina;
Høyvik, Ida-Marie;
Koch, Henrik.
(2022)
Implementation of Occupied and Virtual Edmiston-Ruedenberg Orbitals Using Cholesky Decomposed Integrals.
Journal of Chemical Theory and Computation
Academic article
-
Matveeva, Regina;
Folkestad, Sarai Dery;
Høyvik, Ida-Marie.
(2022)
Particle-Breaking Hartree-Fock Theory for Open Molecular Systems.
Journal of Physical Chemistry A
Academic article
-
Paul, Alexander Christian;
Folkestad, Sarai Dery;
Myhre, Rolf Heilemann;
Koch, Henrik.
(2022)
Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3.
Journal of Chemical Theory and Computation
Academic article
-
Folkestad, Sarai Dery;
Kjønstad, Eirik Fadum;
Goletto, Linda;
Koch, Henrik.
(2021)
Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems.
Journal of Chemical Theory and Computation
Academic article
-
Goletto, Linda;
Giovannini, Tommaso;
Folkestad, Sarai Dery;
Koch, Henrik.
(2021)
Combining multilevel Hartree–Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions.
Physical Chemistry, Chemical Physics - PCCP
Academic article
-
Hohenstein, Edward G;
Yu, Jimmy;
Bannwarth, Christoph;
Holmgaard List, Nanna;
Paul, Alexander Christian;
Folkestad, Sarai Dery.
(2021)
Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory.
Journal of Chemical Theory and Computation
Academic article
-
Goletto, Linda;
Kjønstad, Eirik Fadum;
Folkestad, Sarai D.;
Høyvik, Ida-Marie;
Koch, Henrik.
(2021)
Linear-Scaling Implementation of Multilevel Hartree-Fock Theory.
Journal of Chemical Theory and Computation
Academic article
-
Wolf, Thomas J. A.;
Paul, Alexander Christian;
Folkestad, Sarai Dery;
Myhre, Rolf Heilemann;
Cryan, James P.;
Berrah, Nora.
(2021)
Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine .
Faraday discussions
Academic article
-
Folkestad, Sarai Dery;
Koch, Henrik.
(2020)
Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations.
Journal of Chemical Theory and Computation
Academic article
-
Folkestad, Sarai Dery;
Kjønstad, Eirik Fadum;
Myhre, Rolf Heilemann;
Andersen, Josefine;
Balbi, Alice;
Coriani, Sonia.
(2020)
eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods.
Journal of Chemical Physics
Academic article
-
Kjønstad, Eirik Fadum;
Folkestad, Sarai Dery;
Koch, Henrik.
(2020)
Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations.
Journal of Chemical Physics
Academic article
-
Folkestad, Sarai Dery;
Kjønstad, Eirik Fadum;
Koch, Henrik.
(2019)
An efficient algorithm for Cholesky decomposition of electron repulsion integrals.
Journal of Chemical Physics
Academic article
-
Folkestad, Sarai Dery;
Koch, Henrik.
(2019)
Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbital.
Journal of Chemical Theory and Computation
Academic article
Report
-
Folkestad, Sarai Dery;
Høyvik, Ida-Marie.
(2016)
Coupled Cluster for High-Spin Open-Shell Systems.
NTNU-IKJ
Masters thesis
PRODUKT
-
Koch, Henrik;
Andersen, Josefine;
Balbi, Alice;
Coriani, Sonia;
Folkestad, Sarai Dery;
Giovannini, Tommaso.
(2020)
eT - an electronic structure program.
Software
Teaching
Courses
Knowledge Transfer
2022
-
Academic lectureFolkestad, Sarai Dery; Sannes, Bendik Støa; Koch, Henrik. (2022) Entanglement coupled cluster theory - Spin-adapted description of doublet systems within a closed-shell coupled cluster framework. American Chemical Society ACS Fall , Chicago 2022-08-21 - 2022-08-25
2019
-
Academic lectureFolkestad, Sarai Dery; Koch, Henrik. (2019) Performance of MLCC2 and MLCCSD. NKS Quantum Chemistry Meeting 2019-10-08 - 2019-10-09
2018
-
Academic lectureFolkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. (2018) Efficient Cholesky decomposition algorithms for multilevel methods. Department of Chemistry, Aarhus Universitet Methods and Algorithms in Quantum Chemistry , Aarhus 2018-12-13 - 2018-12-15
2017
-
PosterFolkestad, Sarai Dery; Høyvik, Ida-Marie; Koch, Henrik. (2017) Multilevel coupled cluster theory for valence and core excited states. 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry 2017-08-27 - 2017-09-01