89 results on '"Olsen, Jeppe"'
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2. A relativistic configuration interaction method with general expansions and initial applications to electronic g-factors
3. Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations
4. Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators
5. Cluster perturbation theory. VII. The convergence of cluster perturbation expansions
6. Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian
7. Cluster perturbation theory. VIII. First order properties for a coupled cluster state
8. Convergence patterns and rates in two-state perturbation expansions
9. Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies
10. Cluster perturbation theory. V. Theoretical foundation for cluster linear target states
11. Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties
12. Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies
13. Cluster perturbation theory. II. Excitation energies for a coupled cluster target state
14. Dynamic correlation for non-orthogonal reference states: Improved perturbational and variational methods
15. Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
16. Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces
17. Convergence of coupled cluster perturbation theory
18. A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation
19. Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective
20. Novel methods for configuration interaction and orbital optimization for wave functions containing non-orthogonal orbitals with applications to the chromium dimer and trimer
21. Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian
22. A direct method to transform between expansions in the configuration state function and Slater determinant bases
23. Equation-of-motion coupled cluster perturbation theory revisited
24. General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: Implementation and application to ScH
25. A second-order unconstrained optimization method for canonical-ensemble density-functional methods
26. Two- and four-component relativistic generalized-active-space coupled cluster method: Implementation and application to BiH
27. Maximum locality in occupied and virtual orbital spaces using a least-change strategy
28. The augmented Roothaan–Hall method for optimizing Hartree–Fock and Kohn–Sham density matrices
29. Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling
30. An efficient algorithm for solving nonlinear equations with a minimal number of trial vectors: Applications to atomic-orbital based coupled-cluster theory
31. General biorthogonal projected bases as applied to second-order Møller-Plesset perturbation theory
32. Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
33. Linear-scaling symmetric square-root decomposition of the overlap matrix
34. Linear-scaling implementation of molecular electronic self-consistent field theory
35. Coupled-cluster with active space selected higher amplitudes: Performance of seminatural orbitals for ground and excited state calculations
36. The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2
37. Coupled-cluster theory in a projected atomic orbital basis
38. The trust-region self-consistent field method in Kohn–Sham density-functional theory
39. Orbital-optimized coupled-cluster theory does not reproduce the full configuration-interaction limit
40. Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO
41. The trust-region self-consistent field method: Towards a black-box optimization in Hartree–Fock and Kohn–Sham theories
42. The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application
43. Molecular equilibrium structures from experimental rotational constants and calculated vibration–rotation interaction constants
44. Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner
45. CC3 triplet excitation energies using an explicit spin coupled excitation space
46. Triplet excitation energies in full configuration interaction and coupled-cluster theory
47. An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B2 molecule
48. Erratum: “A full configuration interaction and coupled-cluster study of the potential-energy surfaces for the lowest singlet excited state of N2” [J. Chem. Phys. 113, 6677 (2000)]
49. The accurate determination of molecular equilibrium structures
50. The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction
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