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Sarai Dery Folkestad

Sarai Dery Folkestad

Postdoktor
Institutt for kjemi

sarai.d.folkestad@ntnu.no
91746746 Realfagbygget, D3-103, Gløshaugen
Publikasjoner Formidling

Publikasjoner

  • Kronologisk
  • Etter kategori
  • Se alle publikasjoner i Cristin

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. volum 18 (8).
    Vitenskapelig artikkel
  • 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. volum 18 (9).
    Vitenskapelig artikkel

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. volum 17.
    Vitenskapelig artikkel
  • 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. volum 23.
    Vitenskapelig artikkel
  • 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.
    Vitenskapelig artikkel
  • Hohenstein, Edward G; Yu, Jimmy; Bannwarth, Christoph; Holmgaard List, Nanna; Paul, Alexander Christian; Folkestad, Sarai Dery; Koch, Henrik; Martinez, Todd J.. (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.
    Vitenskapelig artikkel
  • Wolf, Thomas J. A.; Paul, Alexander Christian; Folkestad, Sarai Dery; Myhre, Rolf Heilemann; Cryan, James P.; Berrah, Nora; Bucksbaum, Philip H.; Coriani, Sonia; Coslovich, Giacomo; Feifel, Raimund; Martinez, Todd J.; Moeller, Stefan P.; Mucke, Melanie; Obaid, Razib; Plekan, Oksana; Squibb, Richard; Koch, Henrik; Gühr, Markus. (2021) Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine. Faraday discussions. volum 228.
    Vitenskapelig artikkel

2020

  • Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Myhre, Rolf Heilemann; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Moitra, Torsha; Paul, Alexander Christian; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund; Koch, Henrik. (2020) eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. Journal of Chemical Physics. volum 152 (18).
    Vitenskapelig artikkel
  • 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. volum 16 (11).
    Vitenskapelig artikkel
  • 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. volum 153 (1).
    Vitenskapelig artikkel
  • Koch, Henrik; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Folkestad, Sarai Dery; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Kjønstad, Eirik Fadum; Moitra, Torsha; Myhre, Rolf Heilemann; Paul, Alexander Christian; Roet, Sander; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund. (2020) eT - an electronic structure program. https://gitlab.com/eT-program/eT, https://gitlab.com/eT-program/eT. 2020.
    Programvare

2019

  • Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. (2019) An efficient algorithm for Cholesky decomposition of electron repulsion integrals. Journal of Chemical Physics. volum 150 (19).
    Vitenskapelig artikkel
  • Folkestad, Sarai Dery; Koch, Henrik. (2019) Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbital. Journal of Chemical Theory and Computation.
    Vitenskapelig artikkel

2016

  • Folkestad, Sarai Dery; Høyvik, Ida-Marie. (2016) Coupled Cluster for High-Spin Open-Shell Systems. 2016.
    Mastergradsoppgave

Vitenskapelige artikler

  • 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. volum 18 (8).
    Vitenskapelig artikkel
  • 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. volum 18 (9).
    Vitenskapelig artikkel
  • 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. volum 17.
    Vitenskapelig artikkel
  • 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. volum 23.
    Vitenskapelig artikkel
  • 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.
    Vitenskapelig artikkel
  • Hohenstein, Edward G; Yu, Jimmy; Bannwarth, Christoph; Holmgaard List, Nanna; Paul, Alexander Christian; Folkestad, Sarai Dery; Koch, Henrik; Martinez, Todd J.. (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.
    Vitenskapelig artikkel
  • Wolf, Thomas J. A.; Paul, Alexander Christian; Folkestad, Sarai Dery; Myhre, Rolf Heilemann; Cryan, James P.; Berrah, Nora; Bucksbaum, Philip H.; Coriani, Sonia; Coslovich, Giacomo; Feifel, Raimund; Martinez, Todd J.; Moeller, Stefan P.; Mucke, Melanie; Obaid, Razib; Plekan, Oksana; Squibb, Richard; Koch, Henrik; Gühr, Markus. (2021) Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine. Faraday discussions. volum 228.
    Vitenskapelig artikkel
  • Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Myhre, Rolf Heilemann; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Moitra, Torsha; Paul, Alexander Christian; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund; Koch, Henrik. (2020) eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. Journal of Chemical Physics. volum 152 (18).
    Vitenskapelig artikkel
  • 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. volum 16 (11).
    Vitenskapelig artikkel
  • 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. volum 153 (1).
    Vitenskapelig artikkel
  • Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. (2019) An efficient algorithm for Cholesky decomposition of electron repulsion integrals. Journal of Chemical Physics. volum 150 (19).
    Vitenskapelig artikkel
  • Folkestad, Sarai Dery; Koch, Henrik. (2019) Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbital. Journal of Chemical Theory and Computation.
    Vitenskapelig artikkel

Rapport

  • Folkestad, Sarai Dery; Høyvik, Ida-Marie. (2016) Coupled Cluster for High-Spin Open-Shell Systems. 2016.
    Mastergradsoppgave

Formidling

2019

  • Vitenskapelig foredrag
    Folkestad, Sarai Dery; Koch, Henrik. (2019) Performance of MLCC2 and MLCCSD. NKS Quantum Chemistry Meeting ; 2019-10-08 - 2019-10-09.

2018

  • Vitenskapelig foredrag
    Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Koch, Henrik. (2018) Efficient Cholesky decomposition algorithms for multilevel methods. Methods and Algorithms in Quantum Chemistry . Department of Chemistry, Aarhus Universitet; Aarhus. 2018-12-13 - 2018-12-15.

2017

  • Poster
    Folkestad, 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.
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