Recent progress on first-principles simulations of voltammograms

2019 ◽  
Vol 14 ◽  
pp. 124-132 ◽  
Author(s):  
Yawei Li ◽  
Michael J. Janik
Keyword(s):  
First Principles ◽  
Recent Progress

scholarly journals Electrodynamics of Pulsar Magnetospheres

2004 ◽  
Vol 218 ◽  
pp. 357-364 ◽  
Author(s):  
Anatoly Spitkovsky
Keyword(s):  
First Principles ◽  
Recent Progress ◽  
Global Structure ◽  
Theoretical Understanding

I review the theoretical understanding of the global structure of pulsar magnetospheres concentrating on recent progress in force-free electrodynamics and first-principles simulations of magnetospheres.

scholarly journals FROM COMPLEX TO STOCHASTIC POTENTIAL: HEAVY QUARKONIA IN THE QUARK–GLUON PLASMA

2013 ◽  
Vol 28 (08) ◽  
pp. 1330005 ◽  
Author(s):  
ALEXANDER ROTHKOPF
Keyword(s):  
Quark Gluon Plasma ◽  
First Principles ◽  
Bound States ◽  
Recent Progress ◽  
Open Quantum Systems ◽  
Gluon Plasma ◽  
Quantum Systems ◽  
Heavy Quarkonium ◽  
General Complex

The in-medium physics of heavy quarkonium is an ideal proving ground for our ability to connect knowledge about the fundamental laws of physics to phenomenological predictions. One possible route to take is to attempt a description of heavy quark bound states at finite temperature through a Schrödinger equation with an instantaneous potential. Here we review recent progress in devising a comprehensive approach to define such a potential from first principles QCD and extract its, in general complex, values from non-perturbative lattice QCD simulations. Based on the theory of open quantum systems we will show how to interpret the role of the imaginary part in terms of spatial decoherence by introducing the concept of a stochastic potential. Shortcomings as well as possible paths for improvement are discussed.

NEW APPROACHES TO STRONG COUPLING LATTICE QCD

2006 ◽  
Vol 20 (19) ◽  
pp. 2714-2723 ◽  
Author(s):  
SHAILESH CHANRASEKHARAN
Keyword(s):  
Lattice Qcd ◽  
Strong Coupling ◽  
First Principles ◽  
Recent Progress ◽  
Chiral Limit ◽  
Chiral Phase ◽  
Cluster Algorithms ◽  
Universal Properties ◽  
Future Work ◽  
First Time

Efficient cluster algorithms have recently been discovered to solve strong coupling lattice QCD with staggered fermions in the chiral limit from first principles. This allows us for the first time to uncover the universal properties close to chiral phase transitions and make connections with chiral perturbation theory. In this article we will review some of the recent progress and outline some possible directions for future work.

A Study on Phonon-Mediated Thermal Transport and Lattice Thermal Conductivity Prediction Using First-Principles Calculations

2020 ◽  
Vol 847 ◽  
pp. 120-126
Author(s):  
Aung Phone Maung ◽  
Chung Hao Hsu
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
Recent Progress ◽  
Lattice Thermal Conductivity ◽  
Force Constants ◽  
Large Set ◽  
Crystalline Materials ◽  
Wide Range ◽  
Anharmonic Force

The systematic theoretical approaches and atomistic simulation programs to predict thermal properties of crystalline nanostructured materials within first-principles framework are studied here. Recent progress in computational power has enabled an accurate and reliable way to investigate nanoscale thermal transport in crystalline materials using first-principles based calculations. Extracting a large set of anharmonic force constants with low computational effort remains a big challenge in lattice dynamics and condensed-matter physics. This paper focuses on recent progress in first-principles phonon calculations for semiconductor materials and summarizes advantages and limitations of each approach and simulation programs by comparing accuracy of numerical solutions, computational load and calculating feasibility to a wide range of crystalline materials. This work also reviews and presents the coupling model of first-principles molecular dynamic (FPMD) approach that can extract anharmonic force constants directly and solution of linearized Boltzmann transport equation to predict phonon-mediated lattice thermal conductivity of crystalline materials.

scholarly journals Recent progress of actinide nitride fuel properties through first-principles simulation

2017 ◽  
Vol 47 (1) ◽  
pp. 92-99 ◽  
Author(s):  
Zhangjian Zhou ◽  
Jianhui Lan ◽  
Zhifang Chai ◽  
Weiqun Shi ◽  
Yujuan Zhang
Keyword(s):  
First Principles ◽  
Recent Progress ◽  
Fuel Properties ◽  
Nitride Fuel

Hybrid improper antiferroelectricity—New insights for novel device concepts

MRS Advances ◽  
2020 ◽  
Vol 5 (64) ◽  
pp. 3521-3545
Author(s):  
Xue-Zeng Lu ◽  
James M. Rondinelli
Keyword(s):  
Thin Films ◽  
Phase Transition ◽  
Energy Storage ◽  
First Principles ◽  
Recent Progress ◽  
First Principles Calculations ◽  
Novel Device ◽  
Antiferroelectric Phase ◽  
Potential Applications ◽  
Related Compounds

AbstractAntiferroelectrics have been studied for decades, with most research focused on PbZrO3 or related compounds obtained through chemical substitution. Although there are several important antiferroelectrics found in AVO4 (A=Dy, Bi), orthorhombic ABC semiconductors (e.g., MgSrSi) and hydrogen-bonded antiferroelectric materials, experimentally demonstrated antiferroelectrics are far less common. Furthermore, antiferroelectrics have potential applications in energy storage and for strain and force generators. In recent years, hybrid improper ferroelectrics have been intensively studied, along which the hybrid improper antiferroelectric phase was proposed and demonstrated in (001) Ruddlesden−Popper A3B2O7 thin films from first-principles calculations. Later, the hybrid improper antiferroelectric phase was discovered experimentally in several Ruddlesden−Popper perovskites in bulk. Across the hybrid improper ferroelectric-antiferroelectric phase transition, several interesting phenomena were also predicted. In this snapshot review, we describe recent progress in hybrid improper antiferroelectricity.

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