| Highly efficient, linear-scaling seminumerical exact-exchange method for graphic processing units H Laqua, TH Thompson, J Kussmann, C Ochsenfeld Journal of chemical theory and computation 16 (3), 1456-1468, 2020 | 65 | 2020 |
| Efficient and linear-scaling seminumerical method for local hybrid density functionals H Laqua, J Kussmann, C Ochsenfeld Journal of Chemical Theory and Computation 14 (7), 3451-3458, 2018 | 39 | 2018 |
| Highly efficient resolution-of-identity density functional theory calculations on central and graphics processing units J Kussmann, H Laqua, C Ochsenfeld Journal of Chemical Theory and Computation 17 (3), 1512-1521, 2021 | 36 | 2021 |
| An improved molecular partitioning scheme for numerical quadratures in density functional theory H Laqua, J Kussmann, C Ochsenfeld The Journal of Chemical Physics 149 (20), 2018 | 34 | 2018 |
| High-Pressure Synthesis and Characterization of Li2Ca3[N2]3An Uncommon Metallic Diazenide with [N2]2– Ions SB Schneider, M Seibald, VL Deringer, RP Stoffel, R Frankovsky, ... Journal of the American Chemical Society 135 (44), 16668-16679, 2013 | 24 | 2013 |
| Accelerating seminumerical Fock-exchange calculations using mixed single-and double-precision arithmethic H Laqua, J Kussmann, C Ochsenfeld The Journal of Chemical Physics 154 (21), 2021 | 18 | 2021 |
| Range-separated density-functional theory in combination with the random phase approximation: An accuracy benchmark A Kreppel, D Graf, H Laqua, C Ochsenfeld Journal of chemical theory and computation 16 (5), 2985-2994, 2020 | 13 | 2020 |
| Accelerating hybrid density functional theory molecular dynamics simulations by seminumerical integration, resolution-of-the-identity approximation, and graphics processing units H Laqua, JCB Dietschreit, J Kussmann, C Ochsenfeld Journal of Chemical Theory and Computation 18 (10), 6010-6020, 2022 | 8 | 2022 |
| Lagrangian-based minimal-overhead batching scheme for the efficient integral-direct evaluation of the RPA correlation energy V Drontschenko, D Graf, H Laqua, C Ochsenfeld Journal of Chemical Theory and Computation 17 (9), 5623-5634, 2021 | 8 | 2021 |
| Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization H Laqua, J Kussmann, C Ochsenfeld The Journal of Chemical Physics 148 (12), 2018 | 8 | 2018 |
| Efficient method for the computation of frozen-core nuclear gradients within the random phase approximation V Drontschenko, D Graf, H Laqua, C Ochsenfeld Journal of Chemical Theory and Computation 18 (12), 7359-7372, 2022 | 6 | 2022 |
| An effective sub-quadratic scaling atomic-orbital reformulation of the scaled opposite-spin RI-CC2 ground-state model using Cholesky-decomposed densities and an attenuated … F Sacchetta, D Graf, H Laqua, MA Ambroise, J Kussmann, A Dreuw, ... The Journal of Chemical Physics 157 (10), 2022 | 4 | 2022 |
| Highly Efficient and Accurate Computation of Multiple Orbital Spaces Spanning Fock Matrix Elements on Central and Graphics Processing Units for Application in F12 Theory L Urban, H Laqua, C Ochsenfeld Journal of Chemical Theory and Computation 18 (7), 4218-4228, 2022 | 1 | 2022 |
| Efficient Exploitation of Numerical Quadrature with Distance-Dependent Integral Screening in Explicitly Correlated F12 Theory: Linear Scaling Evaluation of the Most Expensive … L Urban, H Laqua, TH Thompson, C Ochsenfeld Journal of Chemical Theory and Computation 20 (9), 3706-3718, 2024 | | 2024 |
| Development of highly efficient and accurate real-space integration methods for Hartree-Fock and hybrid density functional calculations HS Laqua lmu, 2022 | | 2022 |
| 3.5 Publication V: Highly Efficient and Accurate Computation of Multiple Orbital Spaces Spanning Fock Matrix Elements on Central and Graphics Processing Units for Application … L Urban, H Laqua, C Ochsenfeld Development of Highly Efficient and Accurate Real-Space Integration Methods …, 2022 | | 2022 |
| 3.7 Publication VII: Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units J Kussmann, H Laqua, C Ochsenfeld Development of Highly Efficient and Accurate Real-Space Integration Methods …, 2021 | | 2021 |
| 3.1 Publication I: Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals H Laqua, J Kussmann, C Ochsenfeld Development of Highly Efficient and Accurate Real-Space Integration Methods …, 2018 | | 2018 |
| 3.2 Publication II: Highly Efficient, Linear-Scaling Seminumerical Exact-Eachange Method for Graphic Processing Units H Laqua, TH Thompson, J Kussmann, C Ochsenfeld Development of Highly Efficient and Accurate Real-Space Integration Methods …, 2018 | | 2018 |
| 3.8 Publication VIII: Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization H Laqua, J Kussmann, C Ochsenfeld Development of Highly Efficient and Accurate Real-Space Integration Methods …, 2018 | | 2018 |
