Results 241 to 250 of about 109,202 (281)

Numerical Integration of Slater Basis Functions Over Prolate Spheroidal Grids. [PDF]

J Comput Chem
Stark A, Meier N, Hatch J, Kammeraad JA, Dang DK, Zimmerman PM.   +5 more
europepmc   +1 more source

Next-to-leading order evolution of structure functions without PDFs. [PDF]

Eur Phys J C Part Fields
Lappi T, Mäntysaari H, Paukkunen H, Tevio M.   +3 more
europepmc   +1 more source

Introducing the Coupled-Cluster Theory to the Amorphous World of Liquids and Their Thermodynamic Simulations. [PDF]

J Chem Theory Comput
Červinka C.
europepmc   +1 more source

FragPT2: Multifragment Wave Function Embedding with Perturbative Interactions. [PDF]

J Chem Theory Comput
Koridon E, Sen S, Visscher L, Polla S.
europepmc   +1 more source

Dynamics of protonated oxalate from machine-learned simulations and experiment: infrared signatures, proton transfer dynamics and tunneling splittings.

Phys Chem Chem Phys
Andreichev V, Käser S, Bocanegra EL, Salik M, Johnson MA, Meuwly M.   +5 more
europepmc   +1 more source

Higher order perturbative QCD calculation of jet cross sections ine + e − annihilation

Zeitschrift für Physik C Particles and Fields, 1982
We present in detail the analytic calculation of the Sterman-Weinberg type 3-jet cross section to order αs2 The fit to recent PLUTO data gives in the\({MS}\) scheme αs which corresponds to Λ=0.24 GeV in the 1-loop approximation.
K. Fabricius, G. Krämer, G. Schierholz, Ingo Schmitt   +3 more
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Higher-order perturbative relativistic calculations for few-electron atoms and ions

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2017
Abstract An effective computational method is developed for electronic-structure calculations in few-electron atoms and ions on the basis of the Dirac-Coulomb-Breit Hamiltonian. The recursive formulation of the perturbation theory provides an efficient access to the higher-order contributions of the interelectronic interaction.
D. A. Glazov, A. V. Malyshev, A. V. Volotka, В. М. Шабаев, I. I. Tupitsyn, G. Plunien   +5 more
openalex   +2 more sources

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Higher order perturbation calculation with higher mode eigenfunctions in homogeneous system

Annals of Nuclear Energy, 2000
Abstract By introducing two perturbed systems from a homogeneous core the higher order perturbation calculation of a heterogeneous core was performed to obtain the neutron flux and reactivity change with the higher mode eigenfunctions in the homogeneous core system which is considered to be an unperturbed system. The main feature of this perturbation
Cheol Ho Pyeon, Yoshihiro Yamane, Tsuyoshi Misawa, Seiji Shiroya   +3 more
openaire   +1 more source

Full finite perturbation calculations of NMR screening constants and higher order effects

Journal of Molecular Structure: THEOCHEM, 1988
Abstract A finite-perturbation calculation method of the possibly field-dependent nuclear magnetic shielding in NMR experiments at very high field is presented. Numerical results obtained on the H− ion are given.
A. Boucekkine, G. Boucekkine-Yaker, M.Nait Achour, G. Berthier   +3 more
openaire   +1 more source

The calculation of higher-order energies in the many-body perturbation theory series

Chemical Physics Letters, 1985
Abstract Perturbation energies through 8th order, have been calculated for the molecules H 2 O, CH 2 , BH and Be 2 using a variety of basis sets. The purpose of these calculations is to examine the errors involved in the usual truncation of the series at 4th or lower order as in standard many-body perturbation theory or Moller—Plesset calculations ...
P.J. Knowles, K. Somasundram, N.C. Handy, K. Hirao   +3 more
openaire   +1 more source