Lindh Group

Abstract drawing of a molecule.

Quantum chemistry

Our research is carried out in two directions. Firstly, we work with method development and computer implementations of models to describe the electronic wave function of molecular systems. We are especially interested in so-called multi-configurational wave functions, i.e. wave functions that can describe multiple electron configurations at the same time. Multi-configurational wave functions are important for describing the chemical processes that break chemical bonds and for studying the chemistry of excited molecules.

Secondly, we develop methods and computer algorithms to study non-adiabatic processes – chemical processes where the electron wave function is a sum of various multi-configurational states. Furhtermore, we examine and describe the non-adiabatic processes in molecular systems. In particular, we are interested in chemical processes within chemoluminescence and bioluminescence – processes where a chemical reaction generates a product which emits light, such as in fireflies.

Generally, we are also interested in studying and describing photochemical and photophysical processes.

Read more about our research

Group members

Research leader: Roland Lindh

Group members: Ignacio Fernández Galván, Mitra Rooein

Publications

Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions

Aurbakken, Einar; Sverdrup Ofstad, Benedicte; Kristiansen, Håkon Emil; Sigmundson Schøyen, Øyvind et al.

Part of Physical Review A: covering atomic, molecular, and optical physics and quantum information, 2024
- DOI for Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory

Calio, Paul B.; Hermes, Matthew R.; Bao, Jie J.; Fernández Galván, Ignacio et al.

Part of Journal of Physical Chemistry A, p. 1698-1706, 2024
- DOI for Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures

Sethio, Daniel; Azzopardi, Emily; Fdez. Galván, Ignacio; Lindh, Roland

Part of Journal of Physical Chemistry A, p. 2472-2486, 2024
- DOI for A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures
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Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane

Borne, Kurtis D.; Cooper, Joseph C.; Ashfold, Michael N. R.; Bachmann, Julien et al.

Part of Nature Chemistry, p. 499-505, 2024
- DOI for Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane
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The versatility of the Cholesky decomposition in electronic structure theory

Pedersen, Thomas Bondo; Lehtola, Susi; Fdez. Galván, Ignacio; Lindh, Roland

Part of WIREs Computational Molecular Science, 2024
- DOI for The versatility of the Cholesky decomposition in electronic structure theory
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One-centre corrected two-electron integrals in inner projection-based integral evaluations

De Chavez, Danjo; Lindh, Roland

Part of Molecular Physics, 2024
- DOI for One-centre corrected two-electron integrals in inner projection-based integral evaluations
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Roadmap on methods and software for electronic structure based simulations in chemistry and materials

Blum, Volker; Asahi, Ryoji; Autschbach, Jochen; Bannwarth, Christoph et al.

Part of Electronic Structure, 2024
- DOI for Roadmap on methods and software for electronic structure based simulations in chemistry and materials
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Simulation Reveals the Chameleonic Behavior of Macrocycles

Sethio, Daniel; Poongavanam, Vasanthanathan; Xiong, Ruisheng; Tyagi, Mohit et al.

Part of Journal of Chemical Information and Modeling, p. 138-146, 2023
- DOI for Simulation Reveals the Chameleonic Behavior of Macrocycles
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Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

Cuéllar-Zuquin, Juliana; Pepino, Ana Julieta; Fernández Galván, Ignacio; Rivalta, Ivan et al.

Part of Journal of Chemical Theory and Computation, p. 8258-8272, 2023
- DOI for Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size
Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization

Fernández Galván, Ignacio; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 3418-3427, 2023
- DOI for Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Manni, Giovanni Li; Fernández Galván, Ignacio; Alavi, Ali; Aleotti, Flavia et al.

Part of Journal of Chemical Theory and Computation, p. 6933-6991, 2023
- DOI for The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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Analytic gradients for compressed multistate pair-density functional theory

Bao, Jie J.; Hermes, Matthew R.; Scott, Thais R.; Sand, Andrew M. et al.

Part of Molecular Physics, 2022
- DOI for Analytic gradients for compressed multistate pair-density functional theory
Regularized CASPT2: an Intruder-State-Free Approach

Battaglia, Stefano; Fransén, Lina; Fernández Galván, Ignacio; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 4814-4825, 2022
- DOI for Regularized CASPT2: an Intruder-State-Free Approach
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Do 2-coordinate iodine(i) and silver(i) complexes form nucleophilic iodonium interactions (NIIs) in solution?

Wilcox, Scott; Sethio, Daniel; Ward, Jas S.; Frontera, Antonio et al.

Part of Chemical Communications, p. 4977-4980, 2022
- DOI for Do 2-coordinate iodine(i) and silver(i) complexes form nucleophilic iodonium interactions (NIIs) in solution?
On the role of symmetry in XDW-CASPT2

Battaglia, Stefano; Lindh, Roland

Part of Journal of Chemical Physics, 2021
- DOI for On the role of symmetry in XDW-CASPT2
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Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Scott, Thais R.; Oakley, Meagan S.; Hermes, Matthew R.; Sand, Andrew M. et al.

Part of Journal of Chemical Physics, 2021
- DOI for Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states
P,N-Chelated Gold(III) Complexes: Structure and Reactivity

Reiersolmoen, Ann Christin; Battaglia, Stefano; Orthaber, Andreas; Lindh, Roland et al.

Part of Inorganic Chemistry, p. 2847-2855, 2021
- DOI for P,N-Chelated Gold(III) Complexes: Structure and Reactivity
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Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Fernández Galván, Ignacio; Raggi, Gerardo; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 571-582, 2021
- DOI for Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging
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Extended Dynamically Weighted CASPT2: The Best of Two Worlds

Battaglia, Stefano; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 1555-1567, 2020
- DOI for Extended Dynamically Weighted CASPT2: The Best of Two Worlds
Non-radiative decay and fragmentation in water molecules after 1a₁^-14a₁ excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy

Sankari, Anna; Stråhlman, Christian; Sankari, Rami; Partanen, Leena et al.

Part of Journal of Chemical Physics, 2020
- DOI for Non-radiative decay and fragmentation in water molecules after 1a₁^-14a₁ excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy
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Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Jeong, WooSeok; Stoneburner, Samuel J.; King, Daniel; Li, Ruye et al.

Part of Journal of Chemical Theory and Computation, p. 2389-2399, 2020
- DOI for Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
Simulations of valence excited states in coordination complexes reached through hard X-ray scattering

Källman, Erik; Guo, Meiyuan; Delcey, Mickael G; Meyer, Drew A. et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 8325-8335, 2020
- DOI for Simulations of valence excited states in coordination complexes reached through hard X-ray scattering
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Modern quantum chemistry with [Open]Molcas

Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano et al.

Part of Journal of Chemical Physics, 2020
- DOI for Modern quantum chemistry with [Open]Molcas
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Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging

Raggi, Gerardo; Fernández Galván, Ignacio; Ritterhoff, Christian L.; Vacher, Morgane et al.

Part of Journal of Chemical Theory and Computation, p. 3989-4001, 2020
- DOI for Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging
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Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects

Delcey, Mickael G; Couto, Rafael Carvalho; Sorensen, Lasse Kragh; Fernández Galván, Ignacio et al.

Part of Journal of Chemical Physics, 2020
- DOI for Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects
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Symmetry of three-center, four-electron bonds

Reiersolmoen, Ann Christin; Battaglia, Stefano; Oien-Odegaard, Sigurd; Kumar Gupta, Arvind et al.

Part of Chemical Science, p. 7979-7990, 2020
- DOI for Symmetry of three-center, four-electron bonds
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Machine learning for analysing ab initio molecular dynamics simulations

Hase, Florian; Galvan, Ignacio Fdez; Aspuru-Guzik, Alan; Lindh, Roland et al.

Part of 31St International Conference On Photonic, Electronic And Atomic Collisions (Icpeac Xxxi), 2020
- DOI for Machine learning for analysing ab initio molecular dynamics simulations
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Halogen bond of halonium ions: Benchmarking DFT methods for the description of NMR chemical shifts

Sethio, Daniel; Raggi, Gerardo; Lindh, Roland; Erdélyi, Máté

Part of Journal of Chemical Theory and Computation, p. 7690-7701, 2020
- DOI for Halogen bond of halonium ions: Benchmarking DFT methods for the description of NMR chemical shifts
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Quantifying similarity for spectra with a large number of overlapping transitions: Examples from soft X-ray spectroscopy

Källman, Erik; Delcey, Mickael G; Guo, Meiyuan; Lindh, Roland et al.

Part of Chemical Physics, 2020
- DOI for Quantifying similarity for spectra with a large number of overlapping transitions: Examples from soft X-ray spectroscopy
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Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes

Slanina, Tomáš; Ayub, Rabia; Toldo, Josene; Sundell, Johan et al.

Part of Journal of the American Chemical Society, p. 10942-10954, 2020
- DOI for Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes
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Unravelling the mechanism of pH-regulation in dinoflagellate luciferase

Kamerlin, Natasha; Delcey, Mickael G; Lindh, Roland

Part of International Journal of Biological Macromolecules, p. 2671-2680, 2020
- DOI for Unravelling the mechanism of pH-regulation in dinoflagellate luciferase
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Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods

Li, Chenyang; Lindh, Roland; Evangelista, Francesco A.

Part of Journal of Chemical Physics, 2019
- DOI for Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods
How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry

Häse, Florian; Fernández Galván, Ignacio; Aspuru-Guzik, Alan; Lindh, Roland et al.

Part of Chemical Science, p. 2298-2307, 2019
- DOI for How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry
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Spectroscopy of linear and circular polarized ligth with the exact semiclassical light–matter interaction

Khamesian, Marjan; Fernández Galván, Ignacio; Delcey, Mickael G; Sørensen, Lasse Kragh et al.

Part of Annual Reports in Computational Chemistry: Volume 15, p. 39-76, Elsevier, 2019
- DOI for Spectroscopy of linear and circular polarized ligth with the exact semiclassical light–matter interaction
Implementation of a semiclassical light-matter interaction using the Gauss–Hermite quadrature: A simple alternative to the multipole expansion

Sørensen, Lasse Kragh; Kieri, Emil; Srivastav, Shruti; Lundberg, Marcus et al.

Part of Physical Review A: covering atomic, molecular, and optical physics and quantum information, 2019
- DOI for Implementation of a semiclassical light-matter interaction using the Gauss–Hermite quadrature: A simple alternative to the multipole expansion
Molecular Basis of the Chemiluminescence Mechanism of Luminol

Giussani, Angelo; Farahani, Pooria; Martinez-Muñoz, Daniel; Lundberg, Marcus et al.

Part of Chemistry - A European Journal, p. 5202-5213, 2019
- DOI for Molecular Basis of the Chemiluminescence Mechanism of Luminol
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Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

Guo, Meiyuan; Källman, Erik; Pinjari, Rahul V.; Couto, Rafael Carvalho et al.

Part of Journal of Chemical Theory and Computation, p. 477-489, 2019
- DOI for Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra
- Download full text (pdf) of Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra
OpenMolcas: From Source Code to Insight

Fernández Galván, Ignacio; Vacher, Morgane; Alavi, Ali; Angeli, Celestino et al.

Part of Journal of Chemical Theory and Computation, p. 5925-5964, 2019
- DOI for OpenMolcas: From Source Code to Insight
Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Sand, Andrew M.; Hoyer, Chad E.; Sharkas, Kamal; Kidder, Katherine M. et al.

Part of Journal of Chemical Theory and Computation, p. 126-138, 2018
- DOI for Analytic Gradients for Complete Active Space Pair-Density Functional Theory
The Matter Simulation (R)evolution

Aspuru-Guzik, Alan; Lindh, Roland; Reiher, Markus

Part of ACS CENTRAL SCIENCE, p. 144-152, 2018
- DOI for The Matter Simulation (R)evolution
QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies through a Superoxide Ion

Berraud-Pache, Romain; Lindh, Roland; Navizet, Isabelle

Part of Journal of Physical Chemistry B, p. 5173-5182, 2018
- DOI for QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies through a Superoxide Ion
Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock

Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland; Aspuru-Guzik, Alaprimen

Part of ACS CENTRAL SCIENCE, p. 559-566, 2018
- DOI for Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock
Chemi- and Bioluminescence of Cyclic Peroxides

Vacher, Morgane; Fernández Galván, Ignacio; Ding, Bo-Wen; Schramm, Stefan et al.

Part of Chemical Reviews, p. 6927-6974, 2018
- DOI for Chemi- and Bioluminescence of Cyclic Peroxides
Uncontracted basis sets for ab initio calculations of muonic atoms and molecules

Ugandi, Mihkel; Fernández Galván, Ignacio; Widmark, Per-Olof; Lindh, Roland

Part of International Journal of Quantum Chemistry, 2018
- DOI for Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
Dynamical Insights into the Decomposition of 1,2-Dioxetane

Vacher, Morgane; Brakestad, Anders; Karlsson, Hans O.; Fernández Galván, Ignacio et al.

Part of Journal of Chemical Theory and Computation, p. 2448-2457, 2017
- DOI for Dynamical Insights into the Decomposition of 1,2-Dioxetane
Unraveling factors leading to efficient norbornadiene-quadricyclane molecular solar-thermal energy storage systems

Jorner, Kjell; Dreos, Ambra; Emanuelsson, Rikard; El Bakouri, Ouissam et al.

Part of Journal of Materials Chemistry A, p. 12369-12378, 2017
- DOI for Unraveling factors leading to efficient norbornadiene-quadricyclane molecular solar-thermal energy storage systems
Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

Aquilante, Francesco; Delcey, Mickael G.; Pedersen, Thomas Bondo; Fernández Galván, Ignacio et al.

Part of Molecular Physics, p. 2052-2064, 2017
- DOI for Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry
Influence of the choice of projection manifolds in the CASPT2 implementation

Yanai, Takeshi; Kurashige, Yuki; Saitow, Masaaki; Chalupsky, Jakub et al.

Part of Molecular Physics, p. 2077-2085, 2017
- DOI for Influence of the choice of projection manifolds in the CASPT2 implementation
Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones

Augusto, Felipe A.; Francés-Monerris, Antonio; Fdez. Galván, Ignacio; Roca-Sanjuán, Daniel et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 3955-3962, 2017
- DOI for Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones
Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study

Francés-Monerris, Antonio; Fernández Galván, Ignacio; Lindh, Roland; Roca-Sanjuan, Daniel

Part of Theoretical Chemistry accounts, 2017
- DOI for Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study