| GPAW: An open Python package for electronic structure calculations JJ Mortensen, AH Larsen, M Kuisma, AV Ivanov, A Taghizadeh, ... The Journal of Chemical Physics 160 (9), 2024 | 249 | 2024 |
| Variational density functional calculations of excited states via direct optimization G Levi, AV Ivanov, H Jónsson Journal of Chemical Theory and Computation 16 (11), 6968-6982, 2020 | 89 | 2020 |
| Variational calculations of excited states via direct optimization of the orbitals in DFT G Levi, AV Ivanov, H Jónsson Faraday Discussions 224, 448-466, 2020 | 64 | 2020 |
| Measuring electron correlation: The impact of symmetry and orbital transformations R Izsák, AV Ivanov, NS Blunt, N Holzmann, F Neese Journal of Chemical Theory and Computation 19 (10), 2703-2720, 2023 | 48 | 2023 |
| Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set AV Ivanov, G Levi, EO Jónsson, H Jónsson Journal of Chemical Theory and Computation 17 (8), 5034-5049, 2021 | 38 | 2021 |
| Quantum computation for periodic solids in second quantization AV Ivanov, C Sünderhauf, N Holzmann, T Ellaby, RN Kerber, G Jones, ... Physical Review Research 5 (1), 013200, 2023 | 37 | 2023 |
| Fast and robust algorithm for energy minimization of spin systems applied in an analysis of high temperature spin configurations in terms of skyrmion density AV Ivanov, VM Uzdin, H Jónsson Computer Physics Communications 260, 107749, 2021 | 30 | 2021 |
| Variational density functional calculations of excited states: Conical intersection and avoided crossing in ethylene bond twisting YLA Schmerwitz, AV Ivanov, EO Jónsson, H Jónsson, G Levi The Journal of Physical Chemistry Letters 13 (18), 3990-3999, 2022 | 25 | 2022 |
| Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations AV Ivanov, YLA Schmerwitz, G Levi, H Jónsson SciPost Phys. 15, 009, 2023 | 23 | 2023 |
| Efficient optimization method for finding minimum energy paths of magnetic transitions AV Ivanov, D Dagbartsson, J Tranchida, VM Uzdin, H Jónsson Journal of Physics: Condensed Matter 32 (34), 345901, 2020 | 21 | 2020 |
| Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems AV Ivanov, EÖ Jónsson, T Vegge, H Jónsson Computer Physics Communications 267, 108047, 2021 | 20 | 2021 |
| Assessment of the accuracy of density functionals for calculating oxygen reduction reaction on nitrogen-doped graphene B Kirchhoff, A Ivanov, E Skúlason, T Jacob, D Fantauzzi, H Jónsson Journal of Chemical Theory and Computation 17 (10), 6405-6415, 2021 | 17 | 2021 |
| Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied AV Ivanov, TK Ghosh, EO Jónsson, H Jónsson The journal of physical chemistry letters 12 (17), 4240-4246, 2021 | 15 | 2021 |
| Magnetic exchange force microscopy: Theoretical analysis of induced magnetization reversals A Ivanov, PF Bessarab, VM Uzdin, H Jónsson Nanoscale 9 (35), 13320-13325, 2017 | 15 | 2017 |
| Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking K Trepte, S Schwalbe, S Liebing, WT Schulze, J Kortus, H Myneni, ... The Journal of Chemical Physics 155 (22), 2021 | 13 | 2021 |
| Pauli decomposition via the fast Walsh-Hadamard transform TN Georges, BK Berntson, C Sünderhauf, AV Ivanov New Journal of Physics 27 (3), 033004, 2025 | 12 | 2025 |
| Multiple minimum-energy paths and scenarios of unwinding transitions in chiral nematic liquid crystals SS Tenishchev, AD Kiselev, AV Ivanov, VM Uzdin Physical Review E 100 (6), 062704, 2019 | 10 | 2019 |
| Energy surface and minimum energy paths for Fréedericksz transitions in bistable cholesteric liquid crystals AV Ivanov, PF Bessarab, EV Aksenova, VP Romanov, VM Uzdin Physical Review E 93 (4), 042708, 2016 | 10 | 2016 |
| Quantum simulations of chemistry in first quantization with any basis set TN Georges, M Bothe, C Sünderhauf, BK Berntson, R Izsák, AV Ivanov npj Quantum Information 11 (1), 55, 2025 | 9 | 2025 |
| Quantum computation of electronic structure with projector augmented-wave method and plane wave basis set AV Ivanov, A Patterson, M Bothe, C Sünderhauf, BK Berntson, ... Journal of Chemical Theory and Computation 21 (15), 7360-7377, 2025 | 3 | 2025 |
