126 results on '"Helgaker, Trygve"'
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2. Molecular vibrations in the presence of velocity-dependent forces
3. Time-dependent nuclear-electronic orbital Hartree–Fock theory in a strong uniform magnetic field
4. Magnetic-translational sum rule and approximate models of the molecular Berry curvature
5. Molecular dynamics of linear molecules in strong magnetic fields
6. Revealing the exotic structure of molecules in strong magnetic fields
7. Analytic calculation of the Berry curvature and diagonal Born–Oppenheimer correction for molecular systems in uniform magnetic fields
8. Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature
9. Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields
10. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
11. Erratum: “GW quasiparticle energies of atoms in strong magnetic fields” [J. Chem. Phys. 150, 214112 (2019)]
12. GW quasiparticle energies of atoms in strong magnetic fields
13. A computational quantum-mechanical model of a molecular magnetic trap
14. Generalized Kohn–Sham iteration on Banach spaces
15. Bethe–Salpeter correlation energies of atoms and molecules
16. Uniform magnetic fields in density-functional theory
17. Connections between variation principles at the interface of wave-function and density-functional theories
18. Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting
19. Ground-state densities from the Rayleigh–Ritz variation principle and from density-functional theory
20. Coupled-cluster theory for atoms and molecules in strong magnetic fields
21. Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution
22. Excitation energies along a range-separated adiabatic connection
23. Differentiable but exact formulation of density-functional theory
24. Analytic cubic and quartic force fields using density-functional theory
25. 33S hyperfine interactions in H2S and SO2 and revision of the sulfur nuclear magnetic shielding scale
26. Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory
27. The accuracy of the Gaussian-and-finite-element-Coulomb (GFC) method for the calculation of Coulomb integrals
28. Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations
29. Dispersion interactions in density-functional theory: An adiabatic-connection analysis
30. An efficient density-functional-theory force evaluation for large molecular systems
31. Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory
32. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations
33. Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies
34. Nonperturbative ab initio calculations in strong magnetic fields using London orbitals
35. The augmented Roothaan–Hall method for optimizing Hartree–Fock and Kohn–Sham density matrices
36. Variational and robust density fitting of four-center two-electron integrals in local metrics
37. Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling
38. Erratum: “Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones and magnetoelectric—in gaseous benzene” [J. Chem. Phys. 121, 8814 (2004)]; “Density-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase” [J. Chem. Phys. 122, 234314 (2005)]; and “A computational study of some electric and magnetic properties of gaseous BF3 and BCl3” [J. Chem. Phys. 123, 114307 (2005)]
39. Excitation energies in density functional theory: An evaluation and a diagnostic test
40. Electronic circular dichroism of disulphide bridge: Ab initio quantum-chemical calculations
41. Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
42. Linear-scaling symmetric square-root decomposition of the overlap matrix
43. Linear-scaling implementation of molecular electronic self-consistent field theory
44. A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory
45. Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory
46. The accuracy ofab initiomolecular geometries for systems containing second-row atoms
47. Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory
48. A computational study of some electric and magnetic properties of gaseous BF3 and BCl3
49. The trust-region self-consistent field method in Kohn–Sham density-functional theory
50. Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase
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