BZPEERReading, trust and collaboration for research
Menu

Discover

GraphFollow connections around a paper, topic or saved view.

Workspaces

HomePick up where your research flow left off.InboxHandle requests, replies and notifications from one place.CollectionsCurate reading lists, evidence sets and shareable dossiers.ResearchSee your private provenance graph, trail and imports.CollaborationMove from discovery into focused discussion rooms.PublishDraft, preview and publish full-text research articles.

Network

ExpertsFind specialists worth following or asking for help.CommunitiesJoin research circles organized around shared work.PartnersSee external organizations active around the same topics.

Opportunities

ListingsBrowse roles, calls and collaborations with clearer fit signals.

Account

Log inReturn to your reading and collaboration workspace.Create accountStart saving work, following people and joining teams.
Log inCreate account

Topic overview

physics.comp-ph

2258 works7979 researchers0 institutions

Topic snapshot

What this area looks like now

2258works
7979authors
0experts visible
0communities

Next steps

Move from topic reading into action

The graph preview below keeps the nearby papers, people and communities visible in the same reading flow.

Topic graph

See the topic as a live network

Open full explorer

Inspect nearby papers, researchers, institutions and communities without opening a separate graph page.

Building this graph slice

BZPEER is loading the nearby papers, people, topics and institutions for this page.

Papers in this area

24 featured work(s)

Showing a ranked slice from 2258 total work(s). Open graph or search to expand the full area.

preprint2015arXiv

Finite element method and isogeometric analysis in electronic structure calculations: convergence study

We compare convergence of isogeometric analysis (IGA), a spline modification of finite element method (FEM), with FEM in the context of our real space code for ab-initio electronic structure calculations of non-periodic systems. The convergence is studied on simple sub-problems that appear within the density functional theory approximation to the Schrödinger equation: the Poisson problem and the generalized eigenvalue problem. We also outline the complete iterative algorithm seeking a fixed point of the charge density of a system of atoms or molecules, and study IGA/FEM convergence on a benchmark problem of nitrogen atom.

0 citations0 reviewsNo code linkedOpen access
preprint2016arXiv

Isogeometric analysis in electronic structure calculations

In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as Hellman-Feynman forces, require, because of practical computational reasons, the discretized charge density and wave functions having continuous second derivatives in the whole solution domain. We describe an application of isogeometric analysis (IGA), a spline modification of finite element method (FEM), to achieve the required continuity. The novelty of our approach is in employing the technique of Bézier extraction to add the IGA capabilities to our FEM based code for ab-initio calculations of electronic states of non-periodic systems within the density-functional framework, built upon the open source finite element package SfePy. We compare FEM and IGA in benchmark problems and several numerical results are presented.

0 citations0 reviewsNo code linkedOpen access
preprint2018arXiv

Highly accurate numerical computation of implicitly defined volumes using the Laplace-Beltrami operator

This paper introduces a novel method for the efficient and accurate computation of the volume of a domain whose boundary is given by an orientable hypersurface which is implicitly given as the iso-contour of a sufficiently smooth level-set function. After spatial discretization, local approximation of the hypersurface and application of the Gaussian divergence theorem, the volume integrals are transformed to surface integrals. Application of the surface divergence theorem allows for a further reduction to line integrals which are advantageous for numerical quadrature. We discuss the theoretical foundations and provide details of the numerical algorithm. Finally, we present numerical results for convex and non-convex hypersurfaces embedded in cuboidal domains, showing both high accuracy and thrid- to fourth-order convergence in space.

0 citations0 reviewsNo code linkedOpen access
preprint2018arXiv

A reciprocal formulation of non-exponential radiative transfer. 1: Sketch and motivation

Previous proposals to permit non-exponential free-path statistics in radiative transfer have not included support for volume and boundary sources that are spatially uncorrelated from the scattering events in the medium. Birth-collision free paths are treated identically to collision-collision free paths and application of this to general, bounded scenes with inclusions leads to non-reciprocal transport. Beginning with reciprocity as a desired property, we propose a new way to integrate non-exponential transport theory into general scenes. We distinguish between the free-path-length statistics between correlated medium particles and the free-path-length statistics beginning at locations not correlated to medium particles, such as boundary surfaces, inclusions and uncorrelated sources. Reciprocity requires that the uncorrelated free-path distributions are simply the normalized transmittance of the correlated free-path distributions. The combination leads to an equilibrium imbedding of a previously derived generalized transport equation into bounded domains. We compare predictions of this approach to Monte Carlo simulation of multiple scattering from negatively-correlated suspensions of monodispersive hard spheres in bounded two-dimensional domains and demonstrate improved performance relative to previous work. We also derive new, exact, reciprocal, single-scattering solutions for plane-parallel half-spaces over a variety of non-exponential media types.

0 citations0 reviewsNo code linkedOpen access
preprint2017arXiv

C2x: a tool for visualisation and input preparation for Castep and other electronic structure codes

The c2x code fills two distinct roles. Its first role is as a converter between the binary format .check files from the Castep electronic structure code and various visualisation programs. Its second role is to manipulate and analyse the input and output files from a variety of electronic structure codes, including Castep, Onetep and Vasp, as well as the widely-used `Gaussian cube' file format. Analysis includes symmetry analysis, and arbitrary cell transformations. It continues to be under development, with growing functionality, and is written in a form which would make it easy to extend it to working directly with files from other electronic structure codes. Data which c2x is capable of extracting from Castep's binary checkpoint files include charge densities, spin densities, wavefunctions, relaxed atomic positions, forces, the Fermi level, the total energy, and symmetry operations. It can recreate .cell input files from checkpoint files. Volumetric data can be output in formats usable by many common visualisation programs, and c2x will itself calculate integrals, expand data into supercells, and interpolate data via combinations of Fourier and trilinear interpolation. It can extract data along arbitrary lines (such as between atoms) as 1D output. C2x is able to convert between several common formats for describing molecules and crystals, including the .cell format of Castep. It can construct supercells, reduce cells to their primitive form, and add specified k-point meshes. It uses the spglib library to report symmetry information, which it can add to .cell files. C2x is a command-line utility, so is readily included in scripts. It is available under the GPL and can be obtained from http://www.c2x.org.uk. It is believed to be the only open-source code which can read Castep's .check files, so it will have utility in other projects.

0 citations0 reviewsNo code linkedOpen access
preprint2017arXiv

How is the derivative discontinuity related to steps in the exact Kohn-Sham potential?

The reliability of density-functional calculations hinges on accurately approximating the unknown exchange-correlation (xc) potential. Common (semi-)local xc approximations lack the jump experienced by the exact xc potential as the number of electrons infinitesimally surpasses an integer, and the spatial steps that form in the potential as a result of the change in the decay rate of the density. These features are important for an accurate prediction of the fundamental gap and the distribution of charge in complex systems. Although well-known concepts, the exact relationship between them remained unclear. In this Letter, we establish the common fundamental origin of these two features of the exact xc potential via an analytical derivation. We support our result with an exact numerical solution of the many-electron Schroedinger equation for a single atom and a diatomic molecule in one dimension. Furthermore, we propose a way to extract the fundamental gap from the step structures in the potential.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

Modelling ternary fluids in contact with elastic membranes

We present a thermodynamically consistent model of a ternary fluid interacting with elastic membranes. Following a free-energy modelling approach and taking into account the thermodynamics laws, we derive the equations governing the ternary fluid flow and dynamics of the membranes. We also provide the numerical framework for simulating such fluid-structure interaction problems. It is based on the lattice Boltzmann method, employed for resolving the evolution equations of the ternary fluid in an Eulerian description, coupled to the immersed boundary method, allowing for the membrane equations of motion to be solved in a Lagrangian system. The configuration of an elastic capsule placed at a fluid-fluid interface is considered for validation purposes. Systematic simulations are performed for a detailed comparison with reference numerical results obtained by Surface Evolver, and the Galilean invariance of the proposed model is also proven. The proposed approach is versatile, and a wide range of geometries can be simulated. To demonstrate this, the problem of a capillary bridge formed between two deformable capsules is investigated here.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

Unified Gas-kinetic Wave-Particle Methods II: Multiscale Simulation on Unstructured Mesh

In this paper, we present a unified gas-kinetic wave-particle (UGKWP) method on unstructured mesh for multiscale simulation of continuum and rarefied flow. Inheriting from the multicale transport in the unified gas-kinetic scheme (UGKS), the integral solution of kinetic model equation is employed in the construction of UGKWP method to model the flow physics in the cell size and time step scales. A novel wave-particle adaptive formulation is introduced in the UGKWP method to describe the flow dynamics in each control volume. The local gas evolution is constructed through the dynamical interaction of the deterministic hydrodynamic wave and the stochastic kinetic particle. Within the resolution of cell size and time step, the decomposition, interaction, and evolution of the hydrodynamic wave and the kinetic particle depend on the ratio of the time step to the local particle collision time. In the rarefied flow regime, the flow physics is mainly recovered by the discrete particles and the UGKWP method performs as a stochastic particle method. In the continuum flow regime, the flow behavior is solely followed by macroscopic variable evolution and the UGKWP method becomes a gas-kinetic hydrodynamic flow solver for the viscous and heat-conducting Navier--Stokes solutions. In different flow regimes, many numerical test cases are computed to validate the UGKWP method on unstructured mesh. The UGKWP method can get the same UGKS solutions in all Knudsen regimes without the requirement of the time step and mesh size being less than than the particle collision time and mean free path. With an automatic wave-particle decomposition, the UGKWP method becomes very efficient. For example, at Mach number 30 and Knudsen number 0.1, in comparison with UGKS several-order-of-magnitude reductions in computational cost and memory requirement have been achieved by UGKWP.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

Path-accelerated molecular dynamics: Parallel-in-time integration using path integrals

Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics (PAMD) method that takes advantage of distributed computing to reduce the wall-clock time of MD simulation via parallelization with respect to MD timesteps. The marginal distribution for the time evolution of a system is expressed in terms of a path integral, enabling the use of path sampling techniques to numerically integrate MD trajectories. By parallelizing the evaluation of the path action with respect to time and by initializing the path configurations from a non-equilibrium distribution, the algorithm enables significant speedups in terms of the length of MD trajectories that can be integrated in a given amount of wall-clock time. The method is demonstrated for Brownian dynamics, although it is generalizable to other stochastic equations of motion including open systems. We apply the method to two simple systems, a harmonic oscillator and a Lennard-Jones liquid, and we show that in comparison to the conventional Euler integration scheme for Brownian dynamics, the new method can reduce the wall-clock time for integrating trajectories of a given length by more than three orders of magnitude in the former system and more than two in the latter. This new method for parallelizing MD in the dimension of time can be trivially combined with algorithms for parallelizing the MD force evaluation to achieve further speedup.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

Feature Optimization for Atomistic Machine Learning Yields A Data-Driven Construction of the Periodic Table of the Elements

Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes it possible to improve the accuracy of the model for a given amount of reference data. When using a description of the structures that is transparent and well-principled, optimizing the representation might reveal insights into the chemistry of the data set. Here we show how one can generalize the SOAP kernel to introduce a distance-dependent weight that accounts for the multi-scale nature of the interactions, and a description of correlations between chemical species. We show that this improves substantially the performance of ML models of molecular and materials stability, while making it easier to work with complex, multi-component systems and to extend SOAP to coarse-grained intermolecular potentials. The element correlations that give the best performing model show striking similarities with the conventional periodic table of the elements, providing an inspiring example of how machine learning can rediscover, and generalize, intuitive concepts that constitute the foundations of chemistry.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices

Currently available noisy intermediate-scale quantum (NISQ) devices are limited by the number of qubits that can be used for quantum chemistry calculations on molecules. We show herein that the number of qubits required for simulations on a quantum computer can be reduced by limiting the number of orbitals in the active space. Thus, we have utilized ansätze that approximate exact classical matrix eigenvalue decomposition methods (Full Configuration Interaction). Such methods are appropriate for computations with the Variational Quantum Eigensolver algorithm to perform computational investigations on the rearrangement of the lithium superoxide dimer with both quantum simulators and quantum devices. These results demonstrate that, even with a limited orbital active space, quantum simulators are capable of obtaining energy values that are similar to the exact ones. However, calculations on quantum hardware underestimate energies even after the application of readout error mitigation.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

Ray Effect in Rarefied Flow Simulation

Ray effect usually appears in the radiative transfer when using discrete ordinates method (DOM) in the simulations. The cause and remedy for the ray effect have been intensively investigated in the radiation community. For rarefied gas flow, the ray effect is also associated with the discrete velocity method (DVM). However, few studies have been carried out in the rarefied community. In this paper, we take a detailed investigation of the ray effect in the rarefied flow simulations. Starting from a few commonly used benchmark tests, the root of the ray effect has been analyzed theoretically and validated numerically. At the same time, the influence of the ray effect on the quality of the numerical results of rarefied flow is estimated quantitatively. After understanding the nature of the ray effect, the strategy to minimize the ray effect through the discretization of the particle velocity space is presented and applied in the numerical simulations. An optimal velocity discretization for DVM is problem dependent and can be hardly obtained in the complex flow simulations. Due to the intrinsic self-adaptation of particle velocity, the stochastic particle methods are free from the ray effect. In rarefied regimes, the particle method seems more appropriate in the capturing of highly non-equilibrium flow behavior.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

Stochastic Simulation of Nonequilibrium Heat Conduction in Extended Molecule Junctions

Understanding phononic heat transport processes in molecular junctions is a central issue in the developing field of nanoscale heat conduction and manipulation. Here we present a Stochastic Nonequlibrium Molecular Dynamics simulation framework to investigate heat transport processes in molecular junctions in and beyond the linear response regime. We use extended molecular models which filter Markovian heat reservoirs through an intermediate substrate region, to provide a realistic and controllable effective bath spectral density. The results obtained for alkanedithol molecules connecting gold substrates agree with previous nonequilibrium Green's function calculations in frequency domain, and match recent experimental measurements (e.g. thermal conductance around 20 pW/K for alkanedithiols in single molecular junctions) Classical MD simulations using the full molecular forcefield and quantum Landauer-type calculations based on the harmonic part of the same forcefield are compared, and the similarity of the results indicate that heat transport is dominated by modes in the lower frequency range. Heat conductance simulations on polyynes of different lengths illuminates the effects of molecular conjugation on thermal transport.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

NeuDATool: An Open Source Neutron Data Analysis Tools, Supporting GPU Hardware Acceleration, and Across-computer Cluster Nodes Parallel

Empirical potential structure refinement (EPSR) is a neutron scattering data analysis algorithm and a software package. It was developed by the British spallation neutron source (ISIS) Disordered Materials Group in 1980s, and aims to construct the most-probable atomic structures of disordered liquids. It has been extensively used during the past decades, and has generated reliable results. However, it is programmed in Fortran and implements a shared-memory architecture with OpenMP. With the extensive construction of supercomputer clusters and the widespread use of graphics processing unit (GPU) acceleration technology, it is now necessary to rebuild the EPSR with these techniques in the effort to improve its calculation speed. In this study, an open source framework NeuDATool is proposed. It is programmed in the object-oriented language C++, can be paralleled across nodes within a computer cluster, and supports GPU acceleration. The performance of NeuDATool has been tested with water and amorphous silica neutron scattering data. The test shows that the software could reconstruct the correct microstructure of the samples, and the calculation speed with GPU acceleration could increase by more than 400 times compared with CPU serial algorithm at a simulation box consists about 100 thousand atoms. NeuDATool provides another choice for scientists who are familiar with C++ programming and want to define specific models and algorithms for their analyses.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory

The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS approach can be generalised by allowing part of the potential to be spatially nonlocal. We take this nonlocal part to be that of unrestricted Hartree-Fock theory. The additional local correlation potential in principle ensures that the single-particle density exactly equals the many-body density. In our case, the local correlation potential is predominantly nearsighted in its dependence on the density and hence an (adiabatic) local density approximation to this potential yields accurate ground-state properties and real-time densities for one-dimensional test systems.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs

The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials. The optimal lattice parameter, direct band gap, static dielectric constant, phonon frequencies and Born effective charges calculated by treating In-4d electrons as valence states are in satisfactory agreement with other reported theoretical and experimental findings. The calculated band gap is reasonably accurate and improved in comparison to other findings.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

A Positive and Energy Stable Numerical Scheme for the Poisson-Nernst-Planck-Cahn-Hilliard Equations with Steric Interactions

We consider numerical methods for the Poisson-Nernst-Planck-Cahn-Hilliard (PNPCH) equations with steric interactions. We propose a novel energy stable numerical scheme that respects mass conservation and positivity at the discrete level. Existence and uniqueness of the solution to the proposed nonlinear scheme are established by showing that the solution is a unique minimizer of a convex functional over a closed, convex domain. The positivity of numerical solutions is further theoretically justified by the singularity of the entropy terms, which prevents the minimizer from approaching zero concentrations. A further numerical analysis proves discrete free-energy dissipation. Extensive numerical tests are performed to validate that the numerical scheme is first-order accurate in time and second-order accurate in space, and is capable of preserving the desired properties, such as mass conservation, positivity, and free energy dissipation, at the discrete level. Moreover, the PNPCH equations and the proposed scheme are applied to study charge dynamics and self-assembled nanopatterns in highly concentrated electrolytes that are widely used in electrochemical energy devices. Numerical results demonstrate that the PNPCH equations and our numerical scheme are able to capture nanostructures, such as lamellar patterns and labyrinthine patterns in electric double layers and the bulk, and multiple time relaxation with multiple time scales. In addition, we numerically characterize the interplay between cross steric interactions of short range and the concentration gradient regularization, and their impact on the development of nanostructures in the equilibrium state.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

A geometric vof method for interface resolved phase change and conservative thermal energy advection

We present a novel numerical method to solve the incompressible Navier-Stokes equations for two-phase flows with phase change, using a one-fluid approach. Separate phases are tracked using a geometric Volume-Of-Fluid (VOF) method with piecewise linear interface construction (PLIC). Thermal energy advection is treated in conservative form and the geometric calculation of VOF fluxes at computational cell boundaries is used consistently to calculate the fluxes of heat capacity. The phase boundary is treated as sharp (infinitely thin), which leads to a discontinuity in the velocity field across the interface in the presence of phase change. The numerical difficulty of this jump is accommodated with the introduction of a novel two-step VOF advection scheme. The method has been implemented in the open source code PARIS and is validated using well-known test cases. These include an evaporating circular droplet in microgravity (2D), the Stefan problem and a 3D bubble in superheated liquid. The accuracy shown in the results were encouraging. The 2D evaporating droplet showed excellent prediction of the droplet volume evolution as well as preservation of its circular shape. A relative error of less than 1% was achieved for the Stefan problem case, using water properties at atmospheric conditions. For the final radius of the bubble in superheated liquid at a Jacob number of 0.5, a relative error of less than 6% was obtained on the coarsest grid, with less than 1% on the finest.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Performance of parallel-in-time integration for Rayleigh Bénard Convection

Rayleigh-Bénard convection (RBC) is a fundamental problem of fluid dynamics, with many applications to geophysical, astrophysical, and industrial flows. Understanding RBC at parameter regimes of interest requires complex physical or numerical experiments. Numerical simulations require large amounts of computational resources; in order to more efficiently use the large numbers of processors now available in large high performance computing clusters, novel parallelisation strategies are required. To this end, we investigate the performance of the parallel-in-time algorithm Parareal when used in numerical simulations of RBC. We present the first parallel-in-time speedups for RBC simulations at finite Prandtl number. We also investigate the problem of convergence of Parareal with respect to to statistical numerical quantities, such as the Nusselt number, and discuss the importance of reliable online stopping criteria in these cases.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

A quasi-static particle-in-cell algorithm based on an azimuthal Fourier decomposition for highly efficient simulations of plasma-based acceleration: QPAD

The 3D quasi-static particle-in-cell (PIC) algorithm is a very efficient method for modeling short-pulse laser or relativistic charged particle beam-plasma interactions. In this algorithm, the plasma response to a non-evolving laser or particle beam is calculated using Maxwell's equations based on the quasi-static approximate equations that exclude radiation. The plasma fields are then used to advance the laser or beam forward using a large time step. The algorithm is many orders of magnitude faster than a 3D fully explicit relativistic electromagnetic PIC algorithm. It has been shown to be capable to accurately model the evolution of lasers and particle beams in a variety of scenarios. At the same time, an algorithm in which the fields, currents and Maxwell equations are decomposed into azimuthal harmonics has been shown to reduce the complexity of a 3D explicit PIC algorithm to that of a 2D algorithm when the expansion is truncated while maintaining accuracy for problems with near azimuthal symmetry. This hybrid algorithm uses a PIC description in r-z and a gridless description in $ϕ$. We describe a novel method that combines the quasi-static and hybrid PIC methods. This algorithm expands the fields, charge and current density into azimuthal harmonics. A set of the quasi-static field equations are derived for each harmonic. The complex amplitudes of the fields are then solved using the finite difference method. The beam and plasma particles are advanced in Cartesian coordinates using the total fields. Details on how this algorithm was implemented using a similar workflow to an existing quasi-static code, QuickPIC, are presented. The new code is called QPAD for QuickPIC with Azimuthal Decomposition. Benchmarks and comparisons between a fully 3D explicit PIC code, a full 3D quasi-static code, and the new quasi-static PIC code with azimuthal decomposition are also presented.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

The generation and sustenance of electric fields in sandstorms

Sandstorms are frequently accompanied by the generation of intense electric fields and lightning. In a very narrow region close to the ground level, sand particles undergo a charge exchange mechanism whereby larger (resp. smaller) sized sand grains become positively (resp. negatively) charged are then entrained by the turbulent fluid motion. Our central hypothesis is that differently sized sand particles get differentially transported by the turbulent flow resulting in a large-scale charge separation, and hence a large-scale electric field. We utilize our simulation framework, comprising of large-eddy simulation of the turbulent atmospheric boundary layer along with sand particle transport and an electrostatic Poisson solver, to investigate the physics of electric fields in sandstorms and thus, to confirm our hypothesis. We utilize the simulation framework to investigate electric fields in weak to strong sandstorms that are characterized by the number density of the sand particles. Our simulations reproduce observational measurements of both mean and RMS fluctuation values of the electric field. We propose a scaling law in which the electric field scales as the two-thirds power of the number density that holds for weak-to-medium sandstorms.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

$\textit{Ab Initio}$ Study of Antisite Defects in Nb$_3$Sn: Phase Diagram and Impact on Superconductivity

Antisite defects play a critical role in Nb$_3$Sn superconducting radio frequency (SRF) cavity physics. Such defects are the primary form of disorder in Nb$_3$Sn, and are responsible for stoichiometry variations, including experimentally observed tin-depleted regions within grains and tin-rich regions around grain boundaries. But why they cluster to form regions of different stoichiometries and how they affect the SRF properties of Nb$_3$Sn cavities are not fully understood. Using $\textit{ab initio}$ techniques, we calculate the A15 region of the Nb-Sn phase diagram, discuss a possible modification to the phase diagram near grain boundaries, and calculate $T_c$ as a function of stoichiometry, including experimentally inaccessible tin-rich stoichiometry. We find that the impact of antisite defects on the density of states near the Fermi-level of Nb$_3$Sn plays a key role in determining many of their properties. These results improve our understanding of the obstacles facing Nb$_3$Sn SRF systems, and how modified growth processes might overcome them.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Casimir induced instabilities at metallic surfaces and interfaces

Surface plasmons subject to a surface distortion split asymmetrically in energy resulting in a net lowering of zero-point energy. This is because surface plasmon eigenvalues are the square of frequencies, a statement generally true for electromagnetic excitations. We utilize the method based on conformal mapping to demonstrate asymmetric splitting under surface corrugations leading to a decrease in zero-point energy of a single corrugated metallic surface contributing to surface reconstructions but too small on its own to drive the reconstruction. However, by introducing a second metallic surface more significant lowering of energy is seen sufficient to drive the instability of a mercury thin film.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Algorithms for Tensor Network Contraction Ordering

Contracting tensor networks is often computationally demanding. Well-designed contraction sequences can dramatically reduce the contraction cost. We explore the performance of simulated annealing and genetic algorithms, two common discrete optimization techniques, to this ordering problem. We benchmark their performance as well as that of the commonly-used greedy search on physically relevant tensor networks. Where computationally feasible, we also compare them with the optimal contraction sequence obtained by an exhaustive search. We find that the algorithms we consider consistently outperform a greedy search given equal computational resources, with an advantage that scales with tensor network size. We compare the obtained contraction sequences and identify signs of highly non-local optimization, with the more sophisticated algorithms sacrificing run-time early in the contraction for better overall performance.

0 citations0 reviewsNo code linkedOpen access

People in this topic

12 visible researcher(s)

Ranked from 7979 total author signal(s) in this topic.