scholarly journals Magnetic Density of States at Low Energy in Geometrically Frustrated Systems

2005 ◽  
Vol 95 (4) ◽  
Author(s):  
A. Yaouanc ◽  
P. Dalmas de Réotier ◽  
V. Glazkov ◽  
C. Marin ◽  
P. Bonville ◽  
...  
Keyword(s):  
Density Of States ◽  
Low Energy ◽  
Geometrically Frustrated ◽  
Frustrated Systems

scholarly journals Vacancy-Induced Low-Energy Density of States in the Kitaev Spin Liquid

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Wen-Han Kao ◽  
Johannes Knolle ◽  
Gábor B. Halász ◽  
Roderich Moessner ◽  
Natalia B. Perkins
Keyword(s):  
Energy Density ◽  
Density Of States ◽  
Low Energy ◽  
Spin Liquid

Low-energy vibrational density of states of plasticized poly(methyl methacrylate)

2002 ◽  
Vol 82 (5) ◽  
pp. 533-539 ◽  
Author(s):  
L. Saviot ◽  
E. Duval ◽  
J. F. Jal ◽  
A. J. Dianoux ◽  
V. A. Bershtein ◽  
...  
Keyword(s):  
Methyl Methacrylate ◽  
Density Of States ◽  
Low Energy ◽  
Vibrational Density Of States ◽  
Poly Methyl Methacrylate ◽  
Vibrational Density

scholarly journals Nodal chain semimetal in geometrically frustrated systems

2019 ◽  
Vol 99 (9) ◽  
Author(s):  
Meng Xiao ◽  
Xiao-Qi Sun ◽  
Shanhui Fan
Keyword(s):  
Geometrically Frustrated ◽  
Frustrated Systems

scholarly journals Evidence for unidimensional low-energy excitations as the origin of persistent spin dynamics in geometrically frustrated magnets

2015 ◽  
Vol 91 (10) ◽  
Author(s):  
A. Yaouanc ◽  
P. Dalmas de Réotier ◽  
A. Bertin ◽  
C. Marin ◽  
E. Lhotel ◽  
...  
Keyword(s):  
Spin Dynamics ◽  
Low Energy ◽  
Frustrated Magnets ◽  
Geometrically Frustrated

Exploration on electronic and optical properties of two-dimensional GaN-doped with Be, Mg, Zn

2020 ◽  
Vol 34 (20) ◽  
pp. 2050195
Author(s):  
Gang Li ◽  
Lei Liu ◽  
Jian Tian
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Of States ◽  
First Principles ◽  
High Energy ◽  
Low Energy ◽  
Two Dimensional ◽  
Electronic And Optical Properties ◽  
Type Semiconductor ◽  
P Type

To explore the variation on p-type-doped two-dimensional GaN, we calculate electronic and optical properties of buckled two-dimensional GaN-doped with p-type doping elements including Be, Mg and Zn atom by using first-principles. The results indicate that doping process of two-dimensional GaN after Be is most easily compared with Mg- and Zn-doped models. Band of doped two-dimensional GaN moves toward high energy end and it becomes a p-type semiconductor from the results of band structure and density of states, which may be caused by orbitals hybridization from dopants. Band gap and work function of doped two-dimensional GaN are both declined, which is beneficial for escape of electrons. Analysis of optical properties shows that they are sensitive and adjustable in doped two-dimensional GaN. Doping of Be, Mg and Zn atoms would have an important effect on optical characteristics of two-dimensional GaN at low-energy region.

Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

2020 ◽  
Author(s):  
Wenxin Hu ◽  
Pengfei Li ◽  
Jia-Ning Wang ◽  
Yuanfei Xue ◽  
Yan Mo ◽  
...  
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Density Of States ◽  
Energy Region ◽  
Potential Method ◽  
Small Sample ◽  
Low Energy ◽  
Energy Profile ◽  
Free Energy Profile ◽  
Reference Potential

Calculations of free energy profile, aka potential of mean force (PMF), along a chosen collective variable (CV) are now routinely applied to the studies of chemical processes, such as enzymatic reactions and chemical reactions in condensed phases. However, if the ab initio QM/MM level of accuracy is required for the PMF, it can be formidably expensive even with the most advanced enhanced sampling methods, such as umbrella sampling. To ameliorate this difficulty, we developed a novel method for the computation of free energy profile based on the reference-potential method recently, in which a low-level reference Hamiltonian is employed for phase space sampling and the free energy profile can be corrected to the level of interest (the target Hamiltonian) by energy reweighting in a nonparametric way. However, when the reference Hamiltonian is very different from the target Hamiltonian, the calculated ensemble averages, including the PMF, often suffer from numerical instability, which mainly comes from the overestimation of the density-of-states (DoS) in the low-energy region. Stochastic samplings of these low-energy configurations are rare events. If a low-energy configuration has been sampled with a small sample size N, the probability of visiting this energy region is ~ 1/N (shall be exactly 1/N for a single ensemble), which can be orders-of-magnitude larger than the actual DoS. In this work, an assumption of Gaussian distribution is applied to the DoS in each CV bin, and the weight of each configuration is rescaled according to the accumulated DoS. The results show that this smoothing process can remarkably reduce the ruggedness of the PMF and increase the reliability of the reference-potential method.

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