scholarly journals Large-Scale and Highly Accurate Relativistic Quantum-Chemical Scheme:toward Establishment ofTheoretical Foundation for Element Strategy

2014 ◽  
Vol 13 (1) ◽  
pp. 1-17 ◽  
Author(s):  
Junji SEINO ◽  
Hiromi NAKAI
2018 ◽  
Vol 67 (6) ◽  
pp. 1100-1103 ◽  
Author(s):  
N. A. Anikin ◽  
A. M. Andreev ◽  
M. B. Kuz’minskii ◽  
A. S. Mendkovich

Author(s):  
Jean Zinn-Justin

A straightforward construction of a local, relativistic quantum field theory (QFT) leads to ultraviolet (UV) divergences and a QFT has to be regularized by modifying its short-distance or large energy momentum structure (momentum regularization is often used in this work). Since such a modification is somewhat arbitrary, it is necessary to verify that the resulting large-scale predictions are, at least to a large extent, short-distance insensitive. Such a verification relies on the renormalization theory and the corresponding renormalization group (RG). In this chapter, the essential steps of a proof of the perturbative renormalizability of the scalar φ4 QFT in dimension 4 are described. All the basic difficulties of renormalization theory, based on power counting, are already present in this simple example. The elegant presentation of Callan is followed, which makes it possible to prove renormalizability and RG equations (in Callan–Symanzik's (CS) form) simultaneously. The background of the discussion is effective QFT and emergent renormalizable theory. The concept of fine tuning and the issue of triviality are emphasized.


2020 ◽  
Vol 226 ◽  
pp. 01005
Author(s):  
Juha Honkonen ◽  
M. V. Komarova ◽  
Yu. G. Molotkov ◽  
M. Yu. Nalimov ◽  
Yu. A. Zhavoronkov

Dynamic behaviour of a boson gas near the condensation transition in the symmetric phase is analyzed with the use of an effective large-scale model derived from time-dependent Green functions at finite temperature. A renormalization-group analysis shows that the scaling exponents of critical dynamics of the effective multi-charge model coincide with those of the standard model A. The departure of this result from the description of the superfluid transition by either model E or F of the standard phenomenological stochastic models is corroborated by the analysis of a generalization of model F, which takes into account the effect of compressible fluid velocity. It is also shown that, contrary to the single-charge model A, there are several correction exponents in the effective model, which are calculated at the leading order of the ɛ= 4 − d expansion.


2019 ◽  
Vol 73 (12) ◽  
pp. 983-989 ◽  
Author(s):  
Alberto Fabrizio ◽  
Benjamin Meyer ◽  
Raimon Fabregat ◽  
Clemence Corminboeuf

In this account, we demonstrate how statistical learning approaches can be leveraged across a range of different quantum chemical areas to transform the scaling, nature, and complexity of the problems that we are tackling. Selected examples illustrate the power brought by kernel-based approaches in the large-scale screening of homogeneous catalysis, the prediction of fundamental quantum chemical properties and the free-energy landscapes of flexible organic molecules. While certainly non-exhaustive, these examples provide an intriguing glimpse into our own research efforts.


2015 ◽  
Vol 54 (15) ◽  
pp. 7199-7208 ◽  
Author(s):  
Anja H. Greif ◽  
Peter Hrobárik ◽  
Veronika Hrobáriková ◽  
Alexei V. Arbuznikov ◽  
Jochen Autschbach ◽  
...  

2019 ◽  
Vol 21 (22) ◽  
pp. 11797-11809 ◽  
Author(s):  
Christopher A. Rumble ◽  
Eric Vauthey

Infrared anisotropy experiments and mixed quantum/classical computations demonstrate large scale reorientation following excitation of a donor/acceptor complex.


2019 ◽  
Vol 48 (34) ◽  
pp. 12867-12879 ◽  
Author(s):  
Shu-Xian Hu ◽  
Erli Lu ◽  
Stephen T. Liddle

A relativistic quantum chemical study on hypothetical but potentially experimentally realisable TM–actinide and –neodymium complexes reveals the similarity in their structures but the differences in the multiplicity of the metal–metal bonds.


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