Equilibration of kinetic temperatures in face-centered cubic lattices

2020 ◽  
Vol 102 (4) ◽  
Author(s):  
Vitaly A. Kuzkin ◽  
Sergei D. Liazhkov
1968 ◽  
Vol 11 (12) ◽  
pp. 56-63
Author(s):  
V. P. Fadin ◽  
Yu. A. Khon ◽  
V. E. Panin

1972 ◽  
Vol 50 (23) ◽  
pp. 2991-2996 ◽  
Author(s):  
M. F. Collins ◽  
V. K. Tondon

The ground state energy, spin-wave energy, and sublattice magnetization have been calculated for a Heisenberg antiferromagnet at the absolute zero of temperature. The treatment extends the earlier work of Anderson, Kubo, and Oguchi to apply for any two-sublattice antiferromagnet with arbitrary range of interaction. It is shown that for each exchange interaction there is a different characteristic correction term to the energies. Explicit calculations are made of these terms for the simple cubic, body-centered cubic, and face-centered cubic lattices, with both first- and second-neighbor interactions. Applications are also made to NiO and MnO. An extra term in the magnetization series beyond that given by earlier workers is derived.


2019 ◽  
Vol 17 (02) ◽  
pp. 1950007
Author(s):  
Farzad Peyravi ◽  
Alimohammad Latif ◽  
Seyed Mohammad Moshtaghioun

The prediction of protein structure from its amino acid sequence is one of the most prominent problems in computational biology. The biological function of a protein depends on its tertiary structure which is determined by its amino acid sequence via the process of protein folding. We propose a novel fold recognition method for protein tertiary structure prediction based on a hidden Markov model and 3D coordinates of amino acid residues. The method introduces states based on the basis vectors in Bravais cubic lattices to learn the path of amino acids of the proteins of each fold. Three hidden Markov models are considered based on simple cubic, body-centered cubic (BCC) and face-centered cubic (FCC) lattices. A 10-fold cross validation was performed on a set of 42 fold SCOP dataset. The proposed composite methodology is compared to fold recognition methods which have HMM as base of their algorithms having approaches on only amino acid sequence or secondary structure. The accuracy of proposed model based on face-centered cubic lattices is quite better in comparison with SAM, 3-HMM optimized and Markov chain optimized in overall experiment. The huge data of 3D space help the model to have greater performance in comparison to methods which use only primary structures or only secondary structures.


2009 ◽  
Vol 15 (5) ◽  
pp. 802-814 ◽  
Author(s):  
K. Petkov ◽  
Feng Qiu ◽  
Zhe Fan ◽  
A.E. Kaufman ◽  
K. Mueller

2020 ◽  
Vol 52 (1) ◽  
pp. 115-138
Author(s):  
Laurent Bétermin

AbstractWe study the minimality properties of a new type of “soft” theta functions. For a lattice $$L\subset {\mathbb {R}}^d$$ L ⊂ R d , an L-periodic distribution of mass $$\mu _L$$ μ L , and another mass $$\nu _z$$ ν z centered at $$z\in {\mathbb {R}}^d$$ z ∈ R d , we define, for all scaling parameters $$\alpha >0$$ α > 0 , the translated lattice theta function $$\theta _{\mu _L+\nu _z}(\alpha )$$ θ μ L + ν z ( α ) as the Gaussian interaction energy between $$\nu _z$$ ν z and $$\mu _L$$ μ L . We show that any strict local or global minimality result that is true in the point case $$\mu =\nu =\delta _0$$ μ = ν = δ 0 also holds for $$L\mapsto \theta _{\mu _L+\nu _0}(\alpha )$$ L ↦ θ μ L + ν 0 ( α ) and $$z\mapsto \theta _{\mu _L+\nu _z}(\alpha )$$ z ↦ θ μ L + ν z ( α ) when the measures are radially symmetric with respect to the points of $$L\cup \{z\}$$ L ∪ { z } and sufficiently rescaled around them (i.e., at a low scale). The minimality at all scales is also proved when the radially symmetric measures are generated by a completely monotone kernel. The method is based on a generalized Jacobi transformation formula, some standard integral representations for lattice energies, and an approximation argument. Furthermore, for the honeycomb lattice $${\mathsf {H}}$$ H , the center of any primitive honeycomb is shown to minimize $$z\mapsto \theta _{\mu _{{\mathsf {H}}}+\nu _z}(\alpha )$$ z ↦ θ μ H + ν z ( α ) , and many applications are stated for other particular physically relevant lattices including the triangular, square, cubic, orthorhombic, body-centered-cubic, and face-centered-cubic lattices.


Sign in / Sign up

Export Citation Format

Share Document