Boltzmann Generators: Sampling Equilibrium States of Many-Body Systems with Deep Learning

Computing equilibrium states in condensed-matter many-body systems, such as solvated proteins, is a long-standing challenge. Lacking methods for generating statistically independent equilibrium samples directly, vast computational effort is invested for simulating these system in small steps, e.g., using Molecular Dynamics. Combining deep learning and statistical mechanics, we here develop Boltzmann Generators, that are shown to generate statistically independent samples of equilibrium states of representative condensed matter systems and complex polymers. Boltzmann Generators use neural networks to learn a coordinate transformation of the complex configurational equilibrium distribution to a distribution that can be easily sampled. Accurate computation of free energy differences, and discovery of new system states are demonstrated, providing a new statistical mechanics tool that performs orders of magnitude faster than standard simulation methods

Boltzmann Generators: Sampling Equilibrium States of Many-Body Systems with Deep Learning

Computing equilibrium states in condensed-matter many-body systems, such as solvated proteins, is a long-standing challenge. Lacking methods for generating statistically independent equilibrium samples directly, vast computational effort is invested for simulating these system in small steps, e.g., using Molecular Dynamics. Combining deep learning and statistical mechanics, we here develop Boltzmann Generators, that are shown to generate statistically independent samples of equilibrium states of representative condensed matter systems and complex polymers. Boltzmann Generators use neural networks to learn a coordinate transformation of the complex configurational equilibrium distribution to a distribution that can be easily sampled. Accurate computation of free energy differences, and discovery of new system states are demonstrated, providing a new statistical mechanics tool that performs orders of magnitude faster than standard simulation methods

Extraction of the electron mass from gg factor measurements on light hydrogenlike ions

The determination of the electron mass from Penning-trap measurements with $^{12}$C$^{5+}$ ions and from theoretical results for the bound-electron $g$ factor is described in detail. Some recently calculated contributions slightly shift the extracted mass value. Prospects of a further improvement of the electron mass are discussed both from the experimental and from the theoretical point of view. Measurements with $^4$He$^+$ ions will enable a consistency check of the electron mass value, and in future an improvement of the $^4$He nuclear mass and a determination of the fine-structure constant

Towards a fully self-consistent spectral function of the nucleon in nuclear matter

We present a calculation of nuclear matter which goes beyond the usual quasi-particle approximation in that it includes part of the off-shell dependence of the self-energy in the self-consistent solution of the single-particle spectrum. The spectral function is separated in contributions for energies above and below the chemical potential. For holes we approximate the spectral function for energies below the chemical potential by a $\delta$-function at the quasi-particle peak and retain the standard form for energies above the chemical potential. For particles a similar procedure is followed. The approximated spectral function is consistently used at all levels of the calculation. Results for a model calculation are presented, the main conclusion is that although several observables are affected by the inclusion of the continuum contributions the physical consistency of the model does not improve with the improved self-consistency of the solution method. This in contrast to expectations based on the crucial role of self-consistency in the proofs of conservation laws.Comment: 26 pages Revtex with 4 figures, submitted to Phys. Rev.

Design of a Microstructured System for Homogenization of Dairy Products with High Fat Content

High pressure homogenization of dairy products is today state of the art but limited by the fat content (max 17 vol.-%). This article describes the development of a novel simultaneous homogenization and mixing (SHM) valve which allows homogenization of dairy products with a fat content of up to 42 vol.-%. The challenging task of homogenizing dairy products with high fat content is to stabilize disrupted fat droplets especially against extensive aggregation. Aggregation and coalescence rates could be significantly reduced by a new microstructured valve allowing the emulsifier-containing phase to be injected directly into the zone of droplet disruption

The Nucleon Spectral Function at Finite Temperature and the Onset of Superfluidity in Nuclear Matter

Nucleon selfenergies and spectral functions are calculated at the saturation density of symmetric nuclear matter at finite temperatures. In particular, the behaviour of these quantities at temperatures above and close to the critical temperature for the superfluid phase transition in nuclear matter is discussed. It is shown how the singularity in the thermodynamic T-matrix at the critical temperature for superfluidity (Thouless criterion) reflects in the selfenergy and correspondingly in the spectral function. The real part of the on-shell selfenergy (optical potential) shows an anomalous behaviour for momenta near the Fermi momentum and temperatures close to the critical temperature related to the pairing singularity in the imaginary part. For comparison the selfenergy derived from the K-matrix of Brueckner theory is also calculated. It is found, that there is no pairing singularity in the imaginary part of the selfenergy in this case, which is due to the neglect of hole-hole scattering in the K-matrix. From the selfenergy the spectral function and the occupation numbers for finite temperatures are calculated.Comment: LaTex, 23 pages, 21 PostScript figures included (uuencoded), uses prc.sty, aps.sty, revtex.sty, psfig.sty (last included

2-Amino-4-aryl-5-oxo-4,5-dihydropyrano[3,2-c]chromene-3-carbonitriles with Microtubule-Disruptive, Centrosome-Declustering, and Antiangiogenic Effects in vitro and in vivo

A series of fifteen 2‐amino‐4‐aryl‐5‐oxo‐4,5‐dihydropyrano[3,2‐c]chromene‐3‐carbonitriles (1 a–o) were synthesized via a three‐component reaction of 4‐hydroxycoumarin, malononitrile, and diversely substituted benzaldehydes or pyridine carbaldehydes. The compounds were tested for anticancer activities against a panel of eight human tumor cell lines. A few derivatives with high antiproliferative activities and different cancer cell specificity were identified and investigated for their modes of action. They led to microtubule disruption, centrosome de‐clustering and G2/M cell cycle arrest in 518 A2 melanoma cells. They also showed anti‐angiogenic effects in vitro and in vivo

Features of water chemical composition of oligotrophic and eutrophic bogs in the South of the Tomsk region

On the basis of the actual material the analysis of chemical composition of bog waters in the territory of the South of the Tomsk region is carried out. The data on average concentration of macro and trace components, organic matter, pH of bog waters are obtained. Significant distinctions in a chemical composition of surface water for different types of bogs are revealed. The composition and macrostructure of humic acids by the example of eutrophic bogs is studied

A High-Resolution Combined Scanning Laser- and Widefield Polarizing Microscope for Imaging at Temperatures from 4 K to 300 K

Polarized light microscopy, as a contrast-enhancing technique for optically anisotropic materials, is a method well suited for the investigation of a wide variety of effects in solid-state physics, as for example birefringence in crystals or the magneto-optical Kerr effect (MOKE). We present a microscopy setup that combines a widefield microscope and a confocal scanning laser microscope with polarization-sensitive detectors. By using a high numerical aperture objective, a spatial resolution of about 240 nm at a wavelength of 405 nm is achieved. The sample is mounted on a $^4$He continuous flow cryostat providing a temperature range between 4 K and 300 K, and electromagnets are used to apply magnetic fields of up to 800 mT with variable in-plane orientation and 20 mT with out-of-plane orientation. Typical applications of the polarizing microscope are the imaging of the in-plane and out-of-plane magnetization via the longitudinal and polar MOKE, imaging of magnetic flux structures in superconductors covered with a magneto-optical indicator film via Faraday effect or imaging of structural features, such as twin-walls in tetragonal SrTiO$_3$. The scanning laser microscope furthermore offers the possibility to gain local information on electric transport properties of a sample by detecting the beam-induced voltage change across a current-biased sample. This combination of magnetic, structural and electric imaging capabilities makes the microscope a viable tool for research in the fields of oxide electronics, spintronics, magnetism and superconductivity.Comment: 14 pages, 11 figures. The following article has been accepted by Review of Scientific Instruments. After it is published, it will be found at http://aip.scitation.org/journal/rs