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Dynamical quantum-cluster approaches, such as different cluster extensions of the dynamical mean-field theory (cluster DMFT) or the variational cluster approximation (VCA), combined with efficient cluster solvers, such as the quantum…

In Pedersen et al. (2011) we proposed a method to utilize a temporally dependent superlattice potential to mediate spin-selective transport, and thereby probe long and short range magnetic correlations in optical lattices. Specifically this…

We propose a proof of convergence of an adaptive method used in molecular dynamics to compute free energy profiles. Mathematically, it amounts to studying the long-time behavior of a stochastic process which satisfies a non-linear…

We present a machine learning (ML) method for predicting electronic structure correlation energies using Hartree-Fock input.The total correlation energy is expressed in terms of individual and pair contributions from occupied molecular…

Developing reliable interatomic potential models with quantified predictive accuracy is crucial for atomistic simulations. Commonly used potentials, such as those constructed through the embedded atom method (EAM), are derived from…

Inferring electric potentials from electron phase space density measurements in the lunar wake is complicated by two challenges: the asymmetry between the sunward and anti-sunward sides of the wake driven by the solar wind strahl, and the…

The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate…

Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…

Can high energy physics be simulated by low-energy, non-relativistic, many-body systems, such as ultracold atoms? Such ultracold atomic systems lack the type of symmetries and dynamical properties of high energy physics models: in…

In this article, we examine different approaches for calculating low frequency opacities in the warm dense matter regime. The relevance of the average-atom approximation and of different models for calculating opacities, such as the Ziman…

Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in applications, including (but not limited to) alloy heat…

For ultracold and Bose-condensed atoms contained in periodic optical potential wells the quantized nature of their motion is clearly visible. The motion of the atomic wavepacket can also be accurately controlled. For those systems the…

The pseudopotential method is one of the most popular extensions of the lattice Boltzmann method (LBM) for phase change and multiphase flow simulation. One attractive feature of the original proposed method consists on its simplicity of…

This work introduces a method for determining the energy spectrum of lattice quantum chromodynamics (LQCD) by applying the Lanczos algorithm to the transfer matrix and using a bootstrap generalization of the Cullum-Willoughby method to…

Background: An accurate way to incorporate long range Coulomb interaction alongside short-range nuclear interaction has been a challenge for theoretical physicists. Purpose: In this paper, we propose a methodology based on the reference…

We study the properties of transmissivity of a beam of atoms traversing an optical lattices loaded with ultracold atoms. The transmission properties as function of the energy of the incident particles are strongly dependent on the quantum…

We numerically investigate an adaptive version of the parareal algorithm in the context of molecular dynamics. This adaptive variant has been originally introduced in [F. Legoll, T. Lelievre and U. Sharma, SISC 2022]. We focus here on test…

We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…

We demonstrate an atomic interferometer based on ultra-cold atoms released from an optical lattice. This technique yields a large improvement in signal to noise over a related interferometer previously demonstrated. The interferometer…

Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simulations. Inspired by quantum mechanics/molecular mechanics…