Follow
Erik Kjellgren
Title
Cited by
Cited by
Year
Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems
JMH Olsen, S Reine, O Vahtras, E Kjellgren, P Reinholdt, ...
The Journal of chemical physics 152 (21), 2020
662020
CPPE: An open-source C++ and Python library for polarizable embedding
M Scheurer, P Reinholdt, ER Kjellgren, JM Haugaard Olsen, A Dreuw, ...
Journal of Chemical Theory and Computation 15 (11), 6154-6163, 2019
302019
Importance of accurate structures for quantum chemistry embedding methods: Which strategy is better?
ER Kjellgren, JM Haugaard Olsen, J Kongsted
Journal of Chemical Theory and Computation 14 (8), 4309-4319, 2018
302018
Cost-effective potential for accurate polarizable embedding calculations in protein environments
P Reinholdt, ER Kjellgren, C Steinmann, JMH Olsen
Journal of Chemical Theory and Computation 16 (2), 1162-1174, 2019
162019
Which options exist for NISQ-friendly linear response formulations?
KM Ziems, ER Kjellgren, P Reinholdt, PWK Jensen, SPA Sauer, ...
Journal of Chemical Theory and Computation 20 (9), 3551-3565, 2024
102024
Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
ER Kjellgren, ED Hedegård, HJA Jensen
The Journal of Chemical Physics 151 (12), 2019
92019
Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing
PWK Jensen, ER Kjellgren, P Reinholdt, KM Ziems, S Coriani, J Kongsted, ...
Journal of Chemical Theory and Computation 20 (9), 3613-3625, 2024
82024
A comparative study of binding affinities for 6, 7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method
ER Kjellgren, OES Glue, P Reinholdt, JE Meyer, J Kongsted, ...
Journal of Molecular Graphics and Modelling 61, 44-52, 2015
72015
Subspace methods for the simulation of molecular response properties on a quantum computer
P Reinholdt, ER Kjellgren, JH Fuglsbjerg, KM Ziems, S Coriani, ...
Journal of Chemical Theory and Computation 20 (9), 3729-3740, 2024
62024
Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes
ER Kjellgren, HJA Jensen
The Journal of Chemical Physics 155 (8), 2021
52021
Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals
FK Jørgensen, ER Kjellgren, HJA Jensen, ED Hedegård
The Journal of Chemical Physics 157 (16), 2022
42022
Reduced density matrix formulation of quantum linear response
TJ von Buchwald, KM Ziems, ER Kjellgren, SPA Sauer, J Kongsted, ...
Journal of Chemical Theory and Computation 20 (16), 7093-7101, 2024
32024
The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
ER Kjellgren, P Reinholdt, A Fitzpatrick, WN Talarico, PWK Jensen, ...
The Journal of Chemical Physics 160 (12), 2024
32024
Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computers
KM Ziems, ER Kjellgren, S Sauer, J Kongsted, S Coriani
arXiv preprint arXiv:2408.09308, 2024
22024
GPU-accelerated Higher Representations of Wilson Fermions with HiRep
S Martins, E Kjellgren, E Molinaro, C Pica, A Rago
arXiv preprint arXiv:2405.19294, 2024
22024
Scaling SU (2) to 1000 GPUs using HiRep
S Martins, E Kjellgren, E Molinaro, C Pica, A Rago
arXiv preprint arXiv:2411.18511, 2024
12024
Divergences in classical and quantum linear response and equation of motion formulations
ER Kjellgren, P Reinholdt, KM Ziems, S Sauer, S Coriani, J Kongsted
The Journal of Chemical Physics 161 (12), 2024
12024
Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
D Nagy, P Reinholdt, PWK Jensen, ER Kjellgren, KM Ziems, A Fitzpatrick, ...
The Journal of Physical Chemistry A 128 (30), 6305-6315, 2024
12024
Self-consistent Quantum Linear Response with a Polarizable Embedding environment
P Reinholdt, ER Kjellgren, KM Ziems, S Coriani, S Sauer, J Kongsted
arXiv preprint arXiv:2411.03852, 2024
2024
Multiconfigurational short-range on-top pair-density functional theory
FK Jørgensen, ER Kjellgren, HJA Jensen, ED Hedegård
arXiv preprint arXiv:2409.05213, 2024
2024
The system can't perform the operation now. Try again later.
Articles 1–20