Explicitly correlated R12/F12 methods for electronic structure
Electronic structure methods based on wave functions, or other many-electron quantities
(Greens function, reduced n-particle density matrices), are the most versatile tools in …
(Greens function, reduced n-particle density matrices), are the most versatile tools in …
Computational quantum chemistry: a primer
E Cances, M Defranceschi, W Kutzelnigg… - Handbook of numerical …, 2003 - Elsevier
Publisher Summary This chapter discusses basic modeling. The chapter illustrates that
quantum chemistry aims at understanding the properties of matter through the modeling of …
quantum chemistry aims at understanding the properties of matter through the modeling of …
Lower bounds for nonrelativistic atomic energies
A recently developed lower bound theory for Coulombic problems (E. Pollak, R. Martinazzo,
J. Chem. Theory Comput. 2021, 17, 1535) is further developed and applied to the highly …
J. Chem. Theory Comput. 2021, 17, 1535) is further developed and applied to the highly …
Lower bounds on par with upper bounds for few-electron atomic energies
The development of computational resources has made it possible to determine upper
bounds for atomic and molecular energies with high precision. Yet, error bounds to the …
bounds for atomic and molecular energies with high precision. Yet, error bounds to the …
Relativistic recoil, electron-correlation, and QED effects on the - transition energies in Li-like ions
The relativistic nuclear recoil, higher-order interelectronic-interaction, and screened QED
corrections to the transition energies in Li-like ions are evaluated. The calculation of the …
corrections to the transition energies in Li-like ions are evaluated. The calculation of the …
Computational chemistry from the perspective of numerical analysis
C Le Bris - Acta Numerica, 2005 - cambridge.org
We present the field of computational chemistry from the standpoint of numerical analysis.
We introduce the most commonly used models and comment on their applicability. We …
We introduce the most commonly used models and comment on their applicability. We …
[HTML][HTML] Laser-induced dynamic alignment of the HD molecule without the Born–Oppenheimer approximation
Laser-induced molecular alignment is well understood within the framework of the Born–
Oppenheimer (BO) approximation. Without the BO approximation, however, the concept of …
Oppenheimer (BO) approximation. Without the BO approximation, however, the concept of …
Variational energies and the Fermi contact term for the low-lying states of lithium: Basis-set completeness
LM Wang, ZC Yan, HX Qiao, GWF Drake - Physical Review A—Atomic …, 2012 - APS
Nonrelativistic energies for the low-lying states of lithium are calculated using the variational
method in Hylleraas coordinates. Variational eigenvalues for the infinite nuclear mass case …
method in Hylleraas coordinates. Variational eigenvalues for the infinite nuclear mass case …
Progress on high precision calculations for the ground state of atomic lithium
FW King - Journal of Molecular Structure: THEOCHEM, 1997 - Elsevier
Progress on high precision calculations for the ground state of atomic lithium is reviewed.
The following properties are considered: upper and lower bounds to the nonrelativistic …
The following properties are considered: upper and lower bounds to the nonrelativistic …
Non-relativistic variational calculations of atomic properties in Li-like ions: Li I to O VI
Abstract The multiconfiguration Hartree-Fock method is used to calculate wavefunctions in
the infinite nuclear mass limit for the terms 2s 2 S, 2p 2 P o, 3s 2 S, 3p 2 P o, 3d 2 D and 4s 2 …
the infinite nuclear mass limit for the terms 2s 2 S, 2p 2 P o, 3s 2 S, 3p 2 P o, 3d 2 D and 4s 2 …