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1. Recent developments in libxc — A comprehensive library of functionals for density functional theory

2. An Overview of Self-Consistent Field Calculations Within Finite Basis Sets

4. Sulfur Molecules in Space by X-rays: A Computational Study

6. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

7. Meta-GGA density functional calculations on atoms with spherically symmetric densities in the finite element formalism

8. Atomic electronic structure calculations with Hermite interpolating polynomials

10. How good are recent density functionals for ground and excited states of one-electron systems?

11. Gas-Phase Peroxyl Radical Recombination Reactions : A Computational Study of Formation and Decomposition of Tetroxides

12. Correction to 'Benchmarking Magnetizabilities with Recent Density Functionals'

13. DQC: a Python program package for Differentiable Quantum Chemistry

14. Straightforward and Accurate Automatic Auxiliary Basis Set Generation for Molecular Calculations with Atomic Orbital Basis Sets

15. Many recent density functionals are numerically ill-behaved

16. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

17. Free and Open Source Software for Computational Chemistry Education

18. Benchmarking magnetizabilities with recent density functionals

19. Spatial Contributions to Nuclear Magnetic Shieldings

20. Meta-Local Density Functionals : A New Rung on Jacob's Ladder

21. Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking

22. Sulfur molecules in space by X-rays: a computational study

23. Psi4 1.4: Open-source software for high-throughput quantum chemistry

24. Accurate reproduction of strongly repulsive interatomic potentials

25. Fully numerical electronic structure calculations on diatomic molecules in weak to strong magnetic fields

26. Polarized Gaussian basis sets from one-electron ions

27. Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets

28. An overview of self-consistent field calculations within finite basis sets

29. CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method

30. Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals

31. Fully numerical Hartree‐Fock and density functional calculations. II. Diatomic molecules

32. A review on non-relativistic fully numerical electronic structure calculations on atoms and diatomic molecules

33. Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew–Zunger Self-Interaction Correction to Density Functional Theory

34. Fully numerical Hartree-Fock and density functional calculations. I. Atoms

35. Cluster decomposition of full configuration interaction wave functions: a tool for chemical interpretation of systems with strong correlation

36. Orbital optimization in the perfect pairing hierarchy. Applications to full-valence calculations on linear polyacenes

37. Theory and Applications of Generalized Pipek-Mezey Wannier Functions

38. Automatic algorithms for completeness-optimization of Gaussian basis sets

39. Variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals

40. Stretched or noded orbital densities and self-interaction correction in density functional theory

41. Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations

42. Cost-effective description of strong correlation: efficient implementations of the perfect quadruples and perfect hextuples models

43. Pipek-Mezey Orbital Localization Using Various Partial Charge Estimates

44. Protonation Dynamics and Hydrogen Bonding in Aqueous Sulfuric Acid

45. Towards an optimal gradient-dependent energy functional of the PZ-SIC form

46. Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride

47. Contraction of completeness-optimized basis sets: application to ground-state electron momentum densities

48. Microscopic structure of water at elevated pressures and temperatures

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