Results 221 to 230 of about 3,650 (244)

Calculations combining the multiconfiguration Hartree-Fock method and many-body perturbation theory. III. Higher-order effects involving the correlation of the core

Journal of Physics B: Atomic, Molecular and Optical Physics, 1988
The multiconfiguration Hartree-Fock theory and many-body perturbation theory are combined in a calculation of the third-order contribution to the inner-shell correlation energy of the neutral beryllium atom. For this purpose, the contributions to the energy due to pair excitations from a MCHF reference state are expressed in terms of two-electron ...
openaire   +1 more source

Higher Order Perturbative QCD Calculation of Jet Cross-Sections in e+ e- Annihilation

1981
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.
Fabricius, K., Schmitt, I., Kramer, G., Schierholz, G.   +3 more
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Higher-order many-body perturbation-theory calculations of energy levels in cesium

Physical Review A, 1988
, Blundell, , Johnson, , Sapirstein
openaire   +2 more sources

Quantum Chemistry Calculations for Metabolomics

Chemical Reviews, 2021
Ricardo M Borges, Sean M Colby
exaly  

gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS

Journal of Chemical Theory and Computation, 2021
Mario E Valdés-Tresanco, Pedro A Valiente, Ernesto Moreno   +2 more
exaly  

First-principles calculations for topological quantum materials

Nature Reviews Physics, 2021
Jiewen Xiao, Binghai Yan
exaly  

First-principles calculations for point defects in solids

Reviews of Modern Physics, 2014
Christoph Freysoldt, Blazej Grabowski, Tilmann Hickel   +2 more
exaly  

Electronic Structure of Corrole Derivatives: Insights from Molecular Structures, Spectroscopy, Electrochemistry, and Quantum Chemical Calculations

Chemical Reviews, 2017

exaly  

The calculations of excited-state properties with Time-Dependent Density Functional Theory

Chemical Society Reviews, 2013
Carlo Adamo, Denis Jacquemin
exaly  

Electronic structure calculations with dynamical mean-field theory

Reviews of Modern Physics, 2006
Kristjan Haule, Olivier Parcollet
exaly