Quantum effects on elastic constants of diamond by path-integral Monte Carlo simulations
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.109387
Abstract: Abstract Using the path-integral Monte Carlo method, we investigate the quantum effects on the elastic constants C 11 , C 12 , and C 44 of the diamond crystal in a wide temperature range at… read more here.
Keywords: elastic constants; integral monte; monte carlo; effects elastic ... See more keywords
Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00771
Abstract: Protons display a high chemical activity and strongly affect the charge storage capability in confined interlayer spaces of two-dimensional (2D) materials. As such, an accurate representation of proton dynamics under confinement is important for understanding… read more here.
Keywords: ti3c2 mxenes; nuclear quantum; transport; confinement ti3c2 ... See more keywords
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01233
Abstract: We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD) package. The platform, denoted Quantum-HP, exploits two… read more here.
Keywords: quantum; molecular dynamics; machine learning; learning potentials ... See more keywords
Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI).
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00881
Abstract: Imaginary time path-integral (PI) simulations that account for nuclear quantum effects (NQE) beyond the harmonic approximation are increasingly employed together with modern electronic-structure calculations. Existing PI methods are applicable to molecules, liquids, and solids, however… read more here.
Keywords: order; nuclear quantum; quantum effects; high order ... See more keywords
Nuclear Quantum Effects on the Charge-Density Wave Transition in NbX2 (X = S, Se).
Sign Up to like & getrecommendations! Published in 2022 at "Nano letters"
DOI: 10.1021/acs.nanolett.1c04015
Abstract: Understanding the origin of charge-density wave (CDW) instability is important for manipulating novel collective electronic states. Many layered transition metal dichalcogenides (TMDs) share similarity in the structural and electronic instability, giving rise to diverse CDW… read more here.
Keywords: nuclear quantum; cdw; density wave; charge density ... See more keywords
Importance of Nuclear Quantum Effects for Molecular Cocrystals with Short Hydrogen Bonds.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c10885
Abstract: Many efforts have been recently devoted to the design and investigation of multicomponent pharmaceutical solids, such as salts and cocrystals. The experimental distinction between these solid forms is often challenging. Here, we show that the… read more here.
Keywords: hydrogen bonds; short hydrogen; hydrogen; cocrystals short ... See more keywords
Quantum effects in Galileon black holes
Sign Up to like & getrecommendations! Published in 2018 at "Classical and Quantum Gravity"
DOI: 10.1088/1361-6382/aaea1f
Abstract: Using the Wentzel-Kramers-Brillouin (WKB) approximation we study the formation and propagation of quantum bound states in the vicinity of a Galileon black hole. We show that for given ranges of black hole horizon radii and… read more here.
Keywords: effects galileon; black holes; black hole; galileon black ... See more keywords
Quantum effects in bi-dust plasmas
Sign Up to like & getrecommendations! Published in 2019 at "Physica Scripta"
DOI: 10.1088/1402-4896/ab3957
Abstract: In this paper a theoretical approach has been carried out using a fluid model on a bi-dust plasma which consist of two dusts negative charged different particles in an electron-ion plasma. In such system, this… read more here.
Keywords: system; effects dust; quantum effects; dust plasmas ... See more keywords
Enhancement of electrocaloric response through quantum effects
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.96.214107
Abstract: A semiclassical approach that incorporates quantum mechanical behavior of heat capacity in direct caloric effect simulations is proposed. Application of this methodology to study electrocaloric effect in prototypical ferroelectrics ${ \rm PbTiO_3 }$, and ${… read more here.
Keywords: electrocaloric response; response; response quantum; enhancement electrocaloric ... See more keywords
Quantum Backreaction on Three-Dimensional Black Holes and Naked Singularities.
Sign Up to like & getrecommendations! Published in 2017 at "Physical review letters"
DOI: 10.1103/physrevlett.118.131102
Abstract: We analytically investigate backreaction by a quantum scalar field on two rotating Bañados-Teitelboim-Zanelli (BTZ) geometries: that of a black hole and that of a naked singularity. In the former case, we explore the quantum effects… read more here.
Keywords: three dimensional; quantum backreaction; backreaction three; dimensional black ... See more keywords
Quantum Effects on Unconventional Pinch Point Singularities.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review letters"
DOI: 10.1103/physrevlett.130.196601
Abstract: Fracton phases are a particularly exotic type of quantum spin liquids where the elementary quasiparticles are intrinsically immobile. These phases may be described by unconventional gauge theories known as tensor or multipolar gauge theories, characteristic… read more here.
Keywords: fracton phases; pinch points; quantum effects; effects unconventional ... See more keywords