arXiv subjects

K. E. Schmidt

Publications and source records attributed to K. E. Schmidt.

At least 19 recordsLinked to original sources

arXiv2022

The $^1$S$_0$ pairing gap in neutron matter

We report ab initio calculations of the S wave pairing gap in neutron matter calculated using realistic nuclear Hamiltonians that include two- and three-body interactions. We use a trial state, properly optimized to capture the essential pairing correlations, from which we extract ground state properties by means of auxiliary field diffusion Monte Carlo simulations. We extrapolate our results to the thermodynamic limit by studying the finite-size effects in the symmetry-restored projected Bardeen-Cooper-Schrieffer (PBCS) theory and compare our results to other ab initio studies done in the past. Our quantum Monte Carlo results for the pairing gap show a modest suppression with respect to the mean-field BCS values. These results can be connected to cold atom experiments, via the unitarity regime where fermionic superfluidity assumes a unified description, and they are important in the prediction of thermal properties and the cooling of neutron stars.

nucl-th↗

arXiv2021

A Metropolis Monte Carlo Algorithm for Merging Single-Particle Diffraction Intensities

Single-particle imaging with X-ray free-electron lasers depends crucially on algorithms that merge large numbers of weak diffraction patterns despite missing measurements of parameters such as particle orientations. The Expand-Maximize-Compress (EMC) algorithm is highly effective at merging single-particle diffraction patterns with missing orientation values, but most implementations exhaustively sample the space of missing parameters and may become computationally prohibitive as the number of degrees of freedom extend beyond orientation angles. Here we describe how the EMC algorithm can be modified to employ Metropolis Monte Carlo sampling rather than grid sampling, which may be favorable for cases with more than three missing parameters. Using simulated data, this variant is compared to the standard EMC algorithm. Higher dimensional cases of mixed target species and variable x-ray fluence are also explored.

physics.comp-ph↗

arXiv2021

A new solution to the curved Ewald sphere problem for 3D image reconstruction in electron microscopy

We develop an algorithm capable of imaging a three-dimensional object given a collection of two-dimensional images of that object that are significantly influenced by the curvature of the Ewald sphere. These two-dimensional images cannot be approximated as projections of the object. Such an algorithm is useful in cryo-electron microscopy where larger samples, higher resolution, or lower energy electron beams are desired, all of which contribute to the significance of Ewald curvature.

physics.ins-det↗

arXiv2018

Properties of nuclei up to $A=16$ using local chiral interactions

We report accurate quantum Monte Carlo calculations of nuclei up to $A=16$ based on local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We examine the theoretical uncertainties associated with the chiral expansion and the cutoff in the theory, as well as the associated operator choices in the three-nucleon interactions. While in light nuclei the cutoff variation and systematic uncertainties are rather small, in $^{16}$O these can be significant for large coordinate-space cutoffs. Overall, we show that chiral interactions constructed to reproduce properties of very light systems and nucleon-nucleon scattering give an excellent description of binding energies, charge radii, and form factors for all these nuclei, including open-shell systems in $A=6$ and 12.

nucl-th↗

arXiv2018

Auxiliary field diffusion Monte Carlo calculations of light and medium-mass nuclei with local chiral interactions

Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective field theory interactions. In this work, we present a detailed description of the auxiliary field diffusion Monte Carlo algorithm for nuclei in combination with local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We show results for the binding energy, charge radius, charge form factor, and Coulomb sum rule in nuclei with $3\le A\le16$. Particular attention is devoted to the effect of different operator structures in the three-body force for different cutoffs. The outcomes suggest that local chiral interactions fit to few-body observables give a very good description of the ground-state properties of nuclei up to $^{16}$O, with the exception of one fit for the softer cutoff which predicts overbinding in larger nuclei.

nucl-th↗

arXiv2017

Quantum Monte Carlo calculations of light nuclei with local chiral two- and three-nucleon interactions

Local chiral effective field theory interactions have recently been developed and used in the context of quantum Monte Carlo few- and many-body methods for nuclear physics. In this work, we go over detailed features of local chiral nucleon-nucleon interactions and examine their effect on properties of the deuteron, paying special attention to the perturbativeness of the expansion. We then turn to three-nucleon interactions, focusing on operator ambiguities and their interplay with regulator effects. We then discuss the nuclear Green's function Monte Carlo method, going over both wave-function correlations and approximations for the two- and three-body propagators. Following this, we present a range of results on light nuclei: Binding energies and distribution functions are contrasted and compared, starting from several different microscopic interactions.

nucl-th↗

arXiv2016

Chiral Three-Nucleon Interactions in Light Nuclei, Neutron-$α$ Scattering, and Neutron Matter

We present quantum Monte Carlo calculations of light nuclei, neutron-$α$ scattering, and neutron matter using local two- and three-nucleon ($3N$) interactions derived from chiral effective field theory up to next-to-next-to-leading order (N$^2$LO). The two undetermined $3N$ low-energy couplings are fit to the $^4$He binding energy and, for the first time, to the spin-orbit splitting in the neutron-$α$ $P$-wave phase shifts. Furthermore, we investigate different choices of local $3N$-operator structures and find that chiral interactions at N$^2$LO are able to simultaneously reproduce the properties of $A=3,4,5$ systems and of neutron matter, in contrast to commonly used phenomenological $3N$ interactions.

nucl-th↗

arXiv2015

Contact interaction in an unitary ultracold Fermi gas

An ultracold Fermi atomic gas at unitarity presents universal properties that in the diluted limit can be well described by a contact interaction. By employing a guide function with correct boundary conditions and making simple modifications to the sampling procedure we are able to handle for the first time a true contact interaction in a quantum Monte Carlo calculation. The results are obtained with small variances. Our calculations for the Bertsch and contact parameters are in excellent agreement with published experiments. The possibility of using a more faithfully description of ultracold atomic gases can help uncover features yet unknown of the ultracold atomic gases. In addition, this work paves the way to perform quantum Monte Carlo calculations for systems interacting with contact interactions, where in many cases the description using potentials with finite effective range might not be accurate.

cond-mat.quant-gas↗

arXiv2015

Quantum Monte Carlo methods for nuclear physics

Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

nucl-th↗

arXiv2014

Monte Carlo calculations for Fermi gases in the unitary limit with a zero-range interaction

An ultracold Fermi gas with a zero-range attractive potential in the unitary limit is investigated using variational and diffusion Monte Carlo methods. Previous calculations have used a finite range interactions and extrapolate the results to zero-range. Here we extend the quantum Monte Carlo method to directly use a zero-range interaction without extrapolation. We employ a trial wave function with the correct boundary conditions, and modify the sampling procedures to handle the zero-range interaction. The results are reliable and have low variance.

cond-mat.quant-gas↗

arXiv2012

Real-Space Imaginary-Time Propagators for Non-Local Nucleon-Nucleon Potentials

Nuclear structure quantum Monte Carlo methods such as Green's function or auxiliary field diffusion Monte Carlo have used phenomenological local real-space potentials containing as few derivatives as possible, such as the Argonne-Urbana family of interactions, to make sampling simple and efficient. Basis set methods such as no-core shell model and coupled-cluster techniques typically use softer non-local potentials because of their more rapid convergence with basis set size. These non-local potentials are usually defined in momentum space and are often based on effective field theory. Comparisons of the results of the two types of methods can be difficult when different potentials are used. We show methods for evaluating the real-space imaginary-time propagators needed to perform quantum Monte Carlo calculations using such non-local potentials. We explore the universality of the large imaginary time propagators for different potentials and discuss how non-local potentials can be used in quantum Monte Carlo calculations.

nucl-th↗

arXiv2011

BEC-BCS crossover and universal relations in unitary Fermi gases

The contact parameter in unitary Fermi Gases governs the short-distance, high-momentum, and high-energy properties of the system. We perform accurate quantum Monte Carlo calculations with highly optimized trial functions to precisely determine this parameter at T=0, demonstrate its universal application to a variety of observables, and determine the regions of momentum and energy over which the leading short-range behavior is dominant. We derive Tan's expressions for the contact parameter using just the short-range behavior of the ground-state many-body wave function, and use this behavior to calculate the two-body distribution function, one-body density matrix, and the momentum distribution of unitary Fermi gases; providing a precise value of the contact parameter that can be compared to experiments.

cond-mat.quant-gas↗

arXiv2010

Microscopic calculation of the equation of state of nuclear matter and neutron star structure

We present results for neutron star models constructed with a new equation of state for nuclear matter at zero temperature. The ground state is computed using the Auxiliary Field Diffusion Monte Carlo (AFDMC) technique, with nucleons interacting via a semi-phenomenological Hamiltonian including a realistic two-body interaction. The effect of many-body forces is included by means of additional density-dependent terms in the Hamiltonian. In this letter we compare the properties of the resulting neutron-star models with those obtained using other nuclear Hamiltonians, focusing on the relations between mass and radius, and between the gravitational mass and the baryon number.

nucl-th↗

arXiv2009

Heavy-Light Fermion Mixtures at Unitarity

We investigate fermion pairing in the unitary regime for a mass ratio corresponding to a 6Li-40K mixture using Quantum Monte Carlo methods. The ground-state energy and the average light and heavy particle excitation spectrum for the unpolarized superfluid state are nearly independent of the mass ratio. In the majority light system, the polarized superfluid is close to the energy of a phase separated mixture of nearly fully polarized normal and unpolarized superfluid. For a majority of heavy particles, we find an energy minimum for a normal state with a ratio of ~ 3:1 heavy to light particles. A slight increase in attraction to kF*a ~ 2.5 yields a ground state energy of nearly zero for this ratio. A cold unpolarized system in a harmonic trap at unitarity should phase separate into three regions, with a shell of unpolarized superfluid in the middle.

cond-mat.other↗

arXiv2009

Equation of state of low--density neutron matter and the $^1S_0$ pairing gap

We report results of the equation of state of neutron matter in the low--density regime, where the Fermi wave vector ranges from $0.4 fm^{-1} \leq k_F \leq 1.0 fm^{-1}$. Neutron matter in this regime is superfluid because of the strong and attractive interaction in the $^1S_0$ channel. The properties of this superfluid matter are calculated starting from a realistic Hamiltonian that contains modern two-- and three--body interactions. The ground state energy and the $^1S_0$ superfluid energy gap are calculated using the Auxiliary Field Diffusion Monte Carlo method. We study the structure of the ground state by looking at pair distribution functions as well as the Cooper-pair wave function used in the calculations.

nucl-th↗

arXiv2009

Tomographic femtosecond X-ray diffractive imaging

A method is proposed for obtaining three simultaneous projections of a target from a single radiation pulse, which also allows the relative orientation of successive targets to be determined. The method has application to femtosecond X-ray diffraction, and does not require solution of the phase problem. We show that the principle axes of a compact charge-density distribution can be obtained from projections of its autocorrelation function, which is directly accessible in diffraction experiments. The results may have more general application to time resolved tomographic pump-probe experiments and time-series imaging.

cond-mat.soft↗

arXiv2009

Quantum Monte Carlo calculation of the equation of state of neutron matter

We calculate the equation of state of neutron matter at zero temperature by means of the auxiliary field diffusion Monte Carlo method (AFDMC) combined with a fixed-phase approximation. The calculation of the energy is carried out by simulating up to 114 neutrons in a periodic box. Special attention was made to reduce finite size effects at the energy evaluation by adding to the interaction the effect due to the truncation of the simulation box, and by performing several simulations using different number of neutrons. The finite size effects due to the kinetic energy were also checked by employing the twist--averaged boundary conditions. We considered a realistic nuclear Hamiltonian containing modern two-- and three--body interactions of the Argonne and Urbana family. The equation of state can be used to compare and to calibrate other many-body calculations and to predict properties of neutron stars.

nucl-th↗

arXiv2008

Equation of state of superfluid neutron matter and the calculation of $^1S_0$ pairing gap

We present a Quantum Monte Carlo study of the zero temperature equation of state of neutron matter and the computation of the $^1S_0$ pairing gap in the low-density regime with $ρ<0.04$ fm$^{-3}$. The system is described by a non-relativistic nuclear Hamiltonian including both two-- and three--nucleon interactions of the Argonne and Urbana type. This model interaction provides very accurate results in the calculation of the binding energy of light nuclei. A suppression of the gap with respect to the pure BCS theory is found, but sensibly weaker than in other works that attempt to include polarization effects in an approximate way.

nucl-th↗