Stefan Knecht

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 22

Top Topics

Density Functional Theory

Helicobacter Pylori Infection

Health Risk Assessment

Top Venues

The journal of physical chemistry. A

Journal of chemical theory and computation

The journal of physical chemistry letters

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Anton Nykänen, Leander Thiessen, Elsi-Mari Borrelli, Vijay Krishna, Stefan Knecht, Fabijan Pavošević
Toward Accurate Calculation of Excitation Energies on Quantum Computers with ΔADAPT-VQE: A Case Study of BODIPY Derivatives. The journal of physical chemistry letters (2024)
Erika Magnusson, Aaron Fitzpatrick, Stefan Knecht, Martin Rahm, Werner Dobrautz
Towards efficient quantum computing for quantum chemistry: reducing circuit complexity with transcorrelated and adaptive ansatz techniques. Faraday discussions (2024)
Can Liao, Chad E Hoyer, Rahoul Banerjee Ghosh, Andrew J Jenkins, Stefan Knecht, Michael J Frisch, Xiaosong Li
Comparison of Variational and Perturbative Spin-Orbit Coupling within Two-Component CASSCF. The journal of physical chemistry. A 128 (12) (2024)
Can Liao, Chad E Hoyer, Rahoul Banerjee Ghosh, Andrew J Jenkins, Stefan Knecht, Michael J Frisch, Xiaosong Li
Comparison of Variational and Perturbative Spin-Orbit Coupling within Two-Component CASSCF. The journal of physical chemistry. A (2024)
Dániel Nagy, Peter Reinholdt, Phillip W K Jensen, Erik Rosendahl Kjellgren, Karl Michael Ziems, Aaron Fitzpatrick, Stefan Knecht, Jacob Kongsted, Sonia Coriani, Stephan P A Sauer
Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators. The journal of physical chemistry. A (2024)
Anton Nykänen, Leander Thiessen, Elsi-Mari Borrelli, Vijay Krishna, Stefan Knecht, Fabijan Pavošević
Toward Accurate Calculation of Excitation Energies on Quantum Computers with ΔADAPT-VQE: A Case Study of BODIPY Derivatives. The journal of physical chemistry letters 15 (28) (2024)
Aaron Fitzpatrick, Anton Nykänen, N Walter Talarico, Alessandro Lunghi, Sabrina Maniscalco, Guillermo García-Pérez, Stefan Knecht
Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive. The journal of physical chemistry. A 128 (14) (2024)
Dániel Nagy, Peter Reinholdt, Phillip W K Jensen, Erik Rosendahl Kjellgren, Karl Michael Ziems, Aaron Fitzpatrick, Stefan Knecht, Jacob Kongsted, Sonia Coriani, Stephan P A Sauer
Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators. The journal of physical chemistry. A 128 (30) (2024)
Aaron Fitzpatrick, Anton Nykänen, N Walter Talarico, Alessandro Lunghi, Sabrina Maniscalco, Guillermo García-Pérez, Stefan Knecht
Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive. The journal of physical chemistry. A (2024)
Chad E Hoyer, Lixin Lu, Hang Hu, Kirill D Shumilov, Shichao Sun, Stefan Knecht, Xiaosong Li
Correlated Dirac-Coulomb-Breit multiconfigurational self-consistent-field methods. The Journal of chemical physics 158 (4) (2023)
Lexin Ding, Stefan Knecht, Christian Schilling
Quantum Information-Assisted Complete Active Space Optimization (QICAS). The journal of physical chemistry letters (2023)
Leon Freitag, Alberto Baiardi, Stefan Knecht, Leticia González
Simplified State Interaction for Matrix Product State Wave Functions. Journal of chemical theory and computation (2021)
Ignacio Fdez Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autschbach, Jie J Bao, Sergey I Bokarev, Nikolay A Bogdanov, Rebecca K Carlson, Liviu F Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G Delcey, Sijia S Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Soumen Ghosh, Frédéric Gendron, Angelo Giussani, Leticia González, Gilbert Grell, Meiyuan Guo, Chad E Hoyer, Marcus Johansson, Sebastian Keller, Stefan Knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Åke Malmqvist, Philipp Marquetand, Stefanie A Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristine Pierloot, Felix Plasser, Markus Reiher, Andrew M Sand, Igor Schapiro, Prachi Sharma, Christopher J Stein, Lasse Kragh Sørensen, Donald G Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Tomasz Adam Wesołowski, Per-Olof Widmark, Sebastian Wouters, Alexander Zech, J Patrick Zobel, Roland Lindh
OpenMolcas: From Source Code to Insight. Journal of chemical theory and computation 15 (11) (2019)
Leon Freitag, Yingjin Ma, Alberto Baiardi, Stefan Knecht, Markus Reiher
Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method. Journal of chemical theory and computation 15 (12) (2019)
Stefano Battaglia, Sebastian Keller, Stefan Knecht
Efficient Relativistic Density-Matrix Renormalization Group Implementation in a Matrix-Product Formulation. Journal of chemical theory and computation 14 (5) (2018)
Prachi Sharma, Varinia Bernales, Stefan Knecht, Donald G Truhlar, Soumen Ghosh
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet-triplet gaps in polyacenes and polyacetylenes. Chemical science 10 (6) (2018)
Stefan Knecht, Hans Jørgen Aagaard Jensen, Trond Saue
Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond. Nature chemistry 11 (1) (2018)
Md Mehboob Alam, Killian Deur, Stefan Knecht, Emmanuel Fromager
Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states. The Journal of chemical physics 147 (20) (2018)
Benjamin Helmich-Paris, Stefan Knecht
Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis. The Journal of chemical physics 146 (22) (2018)
Yingjin Ma, Stefan Knecht, Markus Reiher
Multiconfigurational Effects in Theoretical Resonance Raman Spectra. Chemphyschem : a European journal of chemical physics and physical chemistry 18 (4) (2017)
Leon Freitag, Stefan Knecht, Celestino Angeli, Markus Reiher
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group. Journal of chemical theory and computation 13 (2) (2017)
Yingjin Ma, Stefan Knecht, Sebastian Keller, Markus Reiher
Second-Order Self-Consistent-Field Density-Matrix Renormalization Group. Journal of chemical theory and computation 13 (6) (2017)