A former graduate student under Ivar Waller, Löwdin formulated in 1950 the symmetric orthogonalization scheme for atomic and molecular orbital calculations, greatly simplifying the tight-binding method.[1][2] This scheme is the basis of the zero-differential overlap (ZDO) approximation used in semiempirical theories. In 1956 he introduced the canonical orthogonalization scheme, which is optimal for eliminating approximate linear dependencies of a basis set.[3] These orthogonalization procedures are widely used today in all modern quantum chemistry calculations.[4][5]
His Löwdin partitioning technique for quantum chemistry problems is best appreciated through the series of 14 papers on perturbation theory published between 1963 and 1971.
He was also a very active teacher, starting the Summer Schools of Quantum Chemistry at Uppsala around 1958. In 1959 and 1960, Löwdin started the Quantum Theory Project at the University of Florida as a sister project to the Uppsala Quantum Chemistry Group. In 1964 he was joined by John C. Slater from MIT. The International Winter Institutes (held initially at Sanibel Island, and later at Gainesville) provided the initiation of hundreds of Latin American young scientists during the eighties and nineties. In 1960 he founded the Sanibel Symposium in conjunction with the Winter Institute. They have been held every year since 1960.
Löwdin, Per-Olov (1939). "Lorentz-Transformationen och den Kinematiska Relativitetsprincipen". Elementa. 22 (10): 161–169.
"A quantum mechanical calculation of the cohesive energy, the interionic distance, and the elastic constants of some crystals". Arkiv för Matematik, Astronomi och Fysik. 35A: 1–10. 1947.
"A quantum mechanical calculation of the cohesive energy, the interionic distance, and the elastic constants of some ionic crystals. II. The elastic constants c12 and c44". Arkiv för Matematik, Astronomi och Fysik. 30: 1–18. 1948.
Löwdin, Per-Olov (1950). "On the non-orthogonality problem connected with the use of atomic wave functions in the theory of molecules and crystals". The Journal of Chemical Physics. 18 (3): 365. Bibcode:1950JChPh..18..365L. doi:10.1063/1.1747632.
"On the calculation of certain integrals occurring in the theory of molecules, especially three-center and four-center integrals". Arkiv för Fysik. 3: 147–154. 1951.
"A note on the numerical calculation of asymptotic phases with a numeric study of Hulthen's variational principle". Arkiv för Fysik. 3: 155–166. 1951.
Löwdin, Per-Olov (1951). "Calculation of Electric Dipole Moments of some Heterocyclics". The Journal of Chemical Physics. 19 (10): 1323. Bibcode:1951JChPh..19.1323L. doi:10.1063/1.1748043.
Löwdin, Per-Olov (1951). "On the quantum-mechanical calculation of the cohesive energy of molecules and crystals. Part I. A general energy formula for the ground state". The Journal of Chemical Physics. 19 (12): 1570. Bibcode:1951JChPh..19.1570L. doi:10.1063/1.1748125.
Löwdin, Per-Olov (1951). "On the quantum-mechanical calculation of the cohesive energy of molecules and crystals. Part II. Treatment of the alkali metals with numerical applications to sodium". The Journal of Chemical Physics. 19 (12): 1579. Bibcode:1951JChPh..19.1579L. doi:10.1063/1.1748126.
Löwdin, Per-Olov (1953). "Approximate formulas for many-center integrals in the theory of molecules and crystals". The Journal of Chemical Physics. 21 (2): 374. Bibcode:1953JChPh..21..374L. doi:10.1063/1.1698901.
Löwdin, Per-Olov (1953). "On the molecular-orbital theory of conjugated organic compounds with application to the perturbed benzene ring". The Journal of Chemical Physics. 21 (3): 496–515. Bibcode:1953JChPh..21..496L. doi:10.1063/1.1698934. S2CID53968623.
Löwdin, Per-Olov (1955). "Quantum theory of many-particle systems. I. Physical interpretations by means of density matrices, natural spin-orbitals, and convergence problems in the method of configurational interaction". Physical Review. 97 (6): 1474–1489. Bibcode:1955PhRv...97.1474L. doi:10.1103/PhysRev.97.1474.
Löwdin, Per-Olov (1955). "Quantum theory of many-particle systems. II. Study of ordinary Hartree-Fock approximation". Physical Review. 97 (6): 1490–1508. Bibcode:1955PhRv...97.1490L. doi:10.1103/PhysRev.97.1490.
Löwdin, Per-Olov (1955). "Quantum theory of many-particle systems. III. Extension of the Hartree-Fock scheme to include degenerate systems and correlation effects". Physical Review. 97 (6): 1509–1520. Bibcode:1955PhRv...97.1509L. doi:10.1103/PhysRev.97.1509.
Löwdin, Per-Olov (1955). "The historical development of the electron correlation problem". International Journal of Quantum Chemistry. 55 (2): 77–102. doi:10.1002/qua.560550203.
Löwdin, Per-Olov; Appel, Klaus (1956). "Studies of atomic self-consistent fields. Analytics wave functions for the argon-like ions and for the first row of the transition metals". Physical Review. 103 (6): 1746–1755. Bibcode:1956PhRv..103.1746L. doi:10.1103/PhysRev.103.1746.
Shull, Harrison; Löwdin, Per-Olov (1956). "Correlation splitting in helium-like ions". The Journal of Chemical Physics. 25 (5): 1035. Bibcode:1956JChPh..25.1035S. doi:10.1063/1.1743093.
Löwdin, Per-Olov (1957). "Present situation in Quantum Chemistry". The Journal of Physical Chemistry. 61 (1): 55–68. doi:10.1021/j150547a012.
Löwdin, Per-Olov; Rèdei, Lajos (1959). "Combined use of the methods of superposition of configurations and correlation factor on the ground states of helium-like ions". Physical Review. 114 (3): 752–757. Bibcode:1959PhRv..114..752L. doi:10.1103/PhysRev.114.752.
Shull, Harrison; Löwdin, Per-Olov (1959). "Superposition of configurations and natural spin orbitals. Applications to the He problem". The Journal of Chemical Physics. 30 (3): 617. Bibcode:1959JChPh..30..617S. doi:10.1063/1.1730019.
Löwdin, Per-Olov (1962). "Studies in perturbation theory. IV. Solution of eigenvalue problem by projection operator formalism". Journal of Mathematical Physics. 3 (5): 969. Bibcode:1962JMP.....3..969L. doi:10.1063/1.1724312.
Löwdin, Per-Olov (1962). "Studies in perturbation theory. V. Some aspects on the exact self-consistent field theory". Journal of Mathematical Physics. 3 (6): 1171. Bibcode:1962JMP.....3.1171L. doi:10.1063/1.1703860.
Löwdin, Per-Olov (1963). "Studies in perturbation theor: Part I. An elementary iteration-variation procedure for solving the Schrödinger equation by partitioning technique". Journal of Molecular Spectroscopy. 10 (1–6): 12–33. Bibcode:1963JMoSp..10...12L. doi:10.1016/0022-2852(63)90151-6.
Löwdin, Per-Olov (1964). "Studies in perturbation theory: Part VIII. Separation of Dirac equation and study of the spin-orbit coupling and Fermi contact terms". Journal of Molecular Spectroscopy. 14 (1–4): 131–144. Bibcode:1964JMoSp..14..131L. doi:10.1016/0022-2852(64)90108-0.
Löwdin, Per-Olov (1966). "Quantum Genetics and the Aperiodic Solid". Quantum genetics and the aperiodic solid: Some aspects on the biological problems of heredity, mutations, aging and tumors in view of the quantum theory of the DNA molecule. Advances in Quantum Chemistry. Vol. 2. pp. 213–360. Bibcode:1966AdQC....2..213L. doi:10.1016/S0065-3276(08)60076-3. ISBN978-0-12-034802-2.
Löwdin, Per-Olov (1968). "Studies in perturbation theory XIII. Treatment of constants of motion in resolvent method, partitioning technique, and perturbation theory". International Journal of Quantum Chemistry. 2 (6): 867–931. Bibcode:1968IJQC....2..867L. doi:10.1002/qua.560020612.
Löwdin, Per-Olov (1968). "Some comments on the treatment of symmetry properties in perturbation theory". International Journal of Quantum Chemistry. 2 (S2): 137–150. Bibcode:1968IJQC....2..137L. doi:10.1002/qua.560020715.
MacIntyre, Walter M.; Löwdin, Per-Olov (1968). "Electronic energy of the DNA replication plane". International Journal of Quantum Chemistry. 2 (S2): 207–217. Bibcode:1968IJQC....2..207M. doi:10.1002/qua.560020720.
Berrondo, Manuel; Löwdin, Per-Olov (1969). "The projection operator for a space spanned by a linearly dependent set". International Journal of Quantum Chemistry. 3 (6): 767–780. Bibcode:1969IJQC....3..767B. doi:10.1002/qua.560030604.
Löwdin, Per-Olov; Goscinski, Osvaldo (1970). "The exchange phenomenon, the symmetric group, and the spin degeneracy problem". International Journal of Quantum Chemistry. 4 (S38): 533–591. doi:10.1002/qua.560040719.
Löwdin, Per-Olov (1971). "Some properties of inner projections". International Journal of Quantum Chemistry. 5 (S4): 231–237. doi:10.1002/qua.560050725.
Laskowski, Bernard; Löwdin, Per-Olov (1972). "Treatment of constants of motion in the variation principle. Symmetry properties of variational wavefunctions". Chemical Physics Letters. 16 (1): 1–4. Bibcode:1972CPL....16....1L. doi:10.1016/0009-2614(72)80441-X.
Ahlenius, T.; Calais, J.-L.; Löwdin, Per-Olov (1973). "Some comments on the construction of an orthonornal set of LCAO basis functions for crystals". Journal of Physics C: Solid State Physics. 6 (11): 1896. Bibcode:1973JPhC....6.1896A. doi:10.1088/0022-3719/6/11/016.
Laskowski, B.; van Leuven, P.; Löwdin, Per-Olov; Lowdin, P -O (1973). "Electron gas test for the alternant molecular orbital method". Journal of Physics C: Solid State Physics. 6 (18): 2777. Bibcode:1973JPhC....6.2777L. doi:10.1088/0022-3719/6/18/007.
Taurian, Oscar E.; Löwdin, Per-Olov (1981). "Some remarks on the projector associated with the intersection of two linear manifolds". Acta Physica Academiae Scientiarum Hungaricae. 51 (1–2): 5–12. doi:10.1007/BF03155558. S2CID120887514.
Löwdin, Per-Olov (1982). "Partitioning technique, perturbation theory, and rational approximations". International Journal of Quantum Chemistry. 21 (1): 69–92. doi:10.1002/qua.560210105.
Löwdin, Per-Olov (1982). "On operators, superoperators, hamiltonians, and liouvillians". International Journal of Quantum Chemistry. 22 (S16): 485–560. doi:10.1002/qua.560220847.
Froelich, Piotr; Löwdin, Per-Olov (1983). "On the Hartree-Fock scheme for a pair of adjoint operators". Journal of Mathematical Physics. 24 (1): 88. Bibcode:1983JMP....24...88F. doi:10.1063/1.525605.
Löwdin, Per-Olov (1983). "On the stability problem of a pair of adjoint operators". Journal of Mathematical Physics. 25 (1): 70–87. Bibcode:1983JMP....24...70L. doi:10.1063/1.525604.
Löwdin, Per-Olov (1983). "On the Sanibel coefficients in the expansion of spin-projected Slater determinants". International Journal of Quantum Chemistry. 24 (1): 729–745. doi:10.1002/qua.560240615.
Löwdin, Per-Olov (1984). "Some aspects on the relation between the natural sciences and the human mind: An introduction to a panel discussion on the origin of life and mind". International Journal of Quantum Chemistry. 26 (S11): 31–43. doi:10.1002/qua.560260705.
Löwdin, Per-Olov (1986). "Some comments on the method of complex scaling to find physical resonance states". International Journal of Quantum Chemistry. 30 (S20): 743–748. doi:10.1002/qua.560300763.
Shik Kong, Young Shik; Jhon, Mu Shik; Löwdin, Per-Olov (1987). "Studies on proton transfers in water clusters and DNA base pairs". International Journal of Quantum Chemistry. 32 (S14): 189–209. doi:10.1002/qua.560320820.
Löwdin, Per-Olov (1993). "Some remarks on the resemblance theorems associated with various orthonormalization procedures". International Journal of Quantum Chemistry. 48 (4): 225–232. doi:10.1002/qua.560480403.
Bartlett, Rodney J.; Deumens, Erik; Löwdin, Per-Olov; Micha, David A.; Monkhorst, Hendrik J.; Sabin, John R.; Trickey, Samuel B.; Zerner, Michael C. (1994). "On the occasion of Yngve Öhrn's 60th birthday". International Journal of Quantum Chemistry. 52 (S28): 3–5. doi:10.1002/qua.560520803.
Löwdin, Per-Olov (1996). "In memory of Jean-Louis Calais". International Journal of Quantum Chemistry. 57 (1): 1–2. doi:10.1002/qua.560570102.
Löwdin, Per-Olov (1997). "Some aspects on the development of the natural sciences and their importance for modern society and for our global environment". International Journal of Quantum Chemistry. 64 (2): 158–169. doi:10.1002/(SICI)1097-461X(1997)64:2<157::AID-QUA2>3.0.CO;2-V.
^Löwdin, Per-Olov (1950). "On the non-orthogonality problem connected with the use of atomic wave functions in the theory of molecules and crystals". The Journal of Chemical Physics. 18 (3): 365. Bibcode:1950JChPh..18..365L. doi:10.1063/1.1747632.
^Reed, Alan E., Larry A. Curtiss, and Frank Weinhold. "Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint." Chemical Reviews 88.6 (1988): 899-926.
^Lu, Tian; Chen, Feiwu (2012). "Multiwfn: A multifunctional wavefunction analyzer". Journal of Computational Chemistry. 33 (5): 580–592. doi:10.1002/jcc.22885. PMID22162017. S2CID13508697.
Linderberg, Jan (2003). "Biographical Memoir"(PDF). Proc. Am. Philos. Soc. 147 (2): 175–180. Archived from the original(PDF) on 2016-04-11. Retrieved 2016-02-12.
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