arXiv subjects

Martin Panholzer

Publications and source records attributed to Martin Panholzer.

7 recordsLinked to original sources

arXiv2025

The bridge function as a functional of the radial distribution function: Operator learning and application

Properties of classical molecular systems can be calculated with integral equation theories based on the Ornstein-Zernike (OZ) equation and a complementing closure relation. One such closure relation is the hyper netted chain (HNC) approximation, which neglects the so-called bridge function. We present a new way to use machine learning to train a deep operator network to predict the bridge function, based on the radial distribution function as input. Bridge functions for the Lennard-Jones fluid are calculated from Monte Carlo simulations in a wide range of densities and temperatures. These results are used to train the deep operator network. This network is employed to improve the HNC closure by the prediction for the bridge function, and the resulting set of equations is solved iteratively. For assessment, we compare the radial distribution function and the pressure, calculated by the viral expression, with Monte Carlo results and standard HNC. We demonstrate that incorporating the neural network based bridge function in the closure relation leads to substantially improved predictions. Universality of our method is demonstrated by comparing results for the hard sphere fluid, calculated with our model trained on the Lennard-Jones fluid, with exact hard sphere results, showing overall good agreement.

cond-mat.stat-mech↗

arXiv2020

Rydberg-dressed Fermi liquid: correlations and signatures of droplet crystallization

We investigate the effects of many-body correlations on the ground-state properties of a single component ultra-cold Rydberg-dressed Fermi liquid with purely repulsive inter-particle interactions, in both three and two spatial dimensions. We have employed the Fermi-hypernetted-chain Euler-Lagrange approximation and observed that the contribution of the correlation energy on the ground-state energy becomes significant at intermediate values of the soft-core radius and large coupling strengths. For small and large soft-core radii, the correlation energy is negligible and the ground-state energy approaches the Hartree-Fock value. The positions of the main peaks in static structure factor and pair distribution function in the homogeneous fluid phase signal the formation of quantum droplet crystals with several particles confined inside each droplet.

cond-mat.quant-gas↗

arXiv2019

Re-using model results to determine materials properties: connector theory approach

Computational materials design often profits from the fact that some complicated contributions are not calculated for the real material, but replaced by results of models. We turn this approximation into a very general and in principle exact theory by introducing the concept of a connector, which is a prescription of how to use the results of a model system in order to simulate a real system. We set the conditions that must be fulfilled for the existence of an exact connector. We demonstrate that, and why, this approach is a very convenient starting point for approximations. We also show that the connector theory can be used to design new functionals, for example for density functional theory. We illustrate our purposes with simple but realistic examples.

cond-mat.other↗

arXiv2018

Optimized correlations inspired by perturbation theory

We study the accuracy of analytical wave function based many-body methods derived by energy minimization of a Jastrow-Feenberg ansatz for electrons (`Fermi hypernetted chain / Euler Lagrange' approach). Approximations to avoid the complexity of the fermion problem are chosen to parallel successful boson theories and be computationally efficient. For the three-dimensional homogeneous electron gas, we calculate the correlation energy, the pair distribution function and the static structure function in comparison with simulation results. We also present a new variant of theory, which is interpreted as approximate, self-consistent sum of ladder and ring diagrams of perturbation theory. The theory performs particularly well in the highly dilute density regime.

cond-mat.other↗

arXiv2017

Non-local and non-adiabatic effects in the charge-density response of solids: a time-dependent density functional approach

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here we propose an approximation to the TDDFT exchange-correlation kernel which is non-adiabatic and non-local. It is derived in the homogeneous electron gas and implemented in the real system in a simple mean density approximation. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

cond-mat.mtrl-sci↗

arXiv2010

Theoretical analysis of neutron and X-ray scattering data on He-3

X-ray scattering experiments on bulk liquid He-3 have indicated the possibility of the existence of a sharp collective mode at large momentum transfers. We address this issue within a manifestly microscopic theory of excitations in a Fermi fluid that can be understood as proper generalization of the time-honored theory of Jackson, Feenberg, and Campbell of excitations in He-4. We show that both neutron and X-ray data can be well explained within a theory where the high momentum excitations lie in fact inside the particle-hole continuum. "Pair fluctuations" contribute a sharpening of the mode compared to the random phase approximation (RPA). When the theoretical results are convoluted with the experimental resolution, the agreement between theory and X-ray data is quite good.

cond-mat.other↗

arXiv2006

Pair Excitations and Vertex Corrections in Fermi Fluids

Based on an equations--of--motion approach for time--dependent pair correlations in strongly interacting Fermi liquids, we have developed a theory for describing the excitation spectrum of these systems. Compared to the known ``correlated'' random--phase approximation (CRPA), our approach has the following properties: i) The CRPA is reproduced when pair fluctuations are neglected. ii) The first two energy--weighted sumrules are fulfilled implying a correct static structure. iii) No ad--hoc assumptions for the effective mass are needed to reproduce the experimental dispersion of the roton in 3He. iv) The density response function displays a novel form, arising from vertex corrections in the proper polarisation. Our theory is presented here with special emphasis on this latter point. We have also extended the approach to the single particle self-energy and included pair fluctuations in the same way. The theory provides a diagrammatic superset of the familiar GW approximation. It aims at a consistent calculation of single particle excitations with an accuracy that has previously only been achieved for impurities in Bose liquids.

cond-mat.other↗