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11 results in Authors: Jógvan Magnus Haugaard Olsen

A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework

Sonata Kvedaravičiūtė, Andrej Antalík, Olivier Adjoua, Thomas Plé, Louis Lagardère, Ursula Rothlisberger, Jean-Philip Piquemal, Jógvan Magnus Haugaard Olsen

Version 1 posted 08 July 2024

122

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Theoretical and Computational Chemistry

Working Paper

Benchmarks and Workflow for Harmonic IR and Raman Spectra

Jonas Vester, David Carrasco-Busturia, Kenneth Ruud, Magnus Ringholm, Jógvan Magnus Haugaard Olsen

Version 1 posted 02 August 2024

130

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Theoretical and Computational Chemistry

Working Paper

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

Peter Reinholdt, Erik Kjellgren, Casper Steinmann, Jógvan Magnus Haugaard Olsen

Version 1 posted 19 June 2019

559

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Theoretical and Computational Chemistry

Working Paper

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

Maximilian Scheurer, Peter Reinholdt, Erik Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted

Version 1 posted 30 July 2019

777

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Theoretical and Computational Chemistry

Working Paper

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher, Emiliano Ippoliti, Paolo Carloni, Ursula Rothlisberger

Version 1 posted 03 May 2019

903

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Citations

Theoretical and Computational Chemistry

Working Paper

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, Emiliano Ippoliti, Martin P. Bircher, Paolo Carloni, Ursula Rothlisberger

Version 1 posted 28 January 2019

792

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Physical Chemistry

Working Paper

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted

Version 1 posted 05 March 2021

566

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Theoretical and Computational Chemistry

Working Paper

Polarizable Embedding without Artificial Boundary Polarization

Sonata Kvedaravičiūtė, David Carrasco-Busturia, Klaus B. Møller, Jógvan Magnus Haugaard Olsen

Version 2 posted 15 June 2023

593

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Citations

Theoretical and Computational Chemistry

Working Paper

Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds

David Carrasco-Busturia, Jógvan Magnus Haugaard Olsen

Version 3 posted 04 August 2023

310

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Theoretical and Computational Chemistry

Working Paper

Polarizable Density Embedding for Large Biomolecular Systems

Peter Reinholdt, Frederik Kamper Jørgensen, Jacob Kongsted, Jógvan Magnus Haugaard Olsen

Version 2 posted 22 July 2020

739

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11 results in Jógvan Magnus Haugaard Olsen in Authors: Jógvan Magnus Haugaard Olsen

A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework

Benchmarks and Workflow for Harmonic IR and Raman Spectra

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

Polarizable Embedding without Artificial Boundary Polarization

Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds

Polarizable Density Embedding for Large Biomolecular Systems

11 results in Authors: Jógvan Magnus Haugaard Olsen