Computational Physics
Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However, DFT is prohibitively expensive for large scale…
We present the SpinParser open-source software [ https://github.com/fbuessen/SpinParser ]. The software is designed to perform pseudofermion functional renormalization group (pf-FRG) calculations for frustrated quantum magnets in two and…
This study presents deep neural network solutions to a time-integrated Smoluchowski equation modeling the mean first passage time of nanoparticles traversing the slit-well microfluidic device. This physical scenario is representative of a…
We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…
We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in solid-state materials. The code is based on the noncollinear…
Computational models of acoustic wave propagation are frequently used in transcranial ultrasound therapy, for example, to calculate the intracranial pressure field or to calculate phase delays to correct for skull distortions. To allow…
We present a multithreaded event-chain Monte Carlo algorithm (ECMC) for hard spheres. Threads synchronize at infrequent breakpoints and otherwise scan for local horizon violations. Using a mapping onto absorbing Markov chains, we rigorously…
Two-beam coupling within the field of nonlinear optics, which transfers energy from one light beam to the other under certain conditions, has received considerable attention in inertial confinement fusion (ICF) and plasma optics. To…
Every practical method to solve the Schr\"odinger equation for interacting many-particle systems introduces approximations. Such methods are therefore plagued by systematic errors. For computational chemistry, it is decisive to quantify the…
Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…
In this paper, we present an efficient adaptive multigrid strategy for the geometry optimization of large-scale three dimensional molecular mechanics. The resulting method can achieve significantly reduced complexity by exploiting the…
Representative Elementary Volume (REV) at which the material properties do not vary with change in volume is an important quantity for making measurements or simulations which represent the whole. We discuss the geometrical method to…
Recently, a distinct topological semimetal, nodal-net semimetal, has been identified by Wang et al. through ab initio calculations [Phys. Rev. Lett. 120, 026402 (2018)]. The authors claimed that a new body-centered tetragonal carbon…
The state of the art in electromagnetic Finite Element Particle-in-Cell (EM-FEMPIC) has advanced significantly in the last few years. These have included understanding function spaces that must be used to represent sources and fields…
While several studies confirmed that machine-learned potentials (MLPs) can provide accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently constructing a full phase diagram of multi-component systems…
Reliable modeling of conditional densities is important for quantitative scientific fields such as particle physics. In domains outside physics, implicit quantile neural networks (IQN) have been shown to provide accurate models of…
Flash-X is a highly composable multiphysics software system that can be used to simulate physical phenomena in several scientific domains. It derives some of its solvers from FLASH, which was first released in 2000. Flash-X has a new…
The coupled cluster iteration scheme for determining the cluster amplitudes involves a set of nonlinearly coupled difference equations. In the space spanned by the amplitudes, the set of equations are analysed as a multivariate…
We present an algorithm for coherent diffractive imaging with phaseless measurements. It treats the forward model as a combination of coherent and incoherent waves. The algorithm reconstructs absorption and phase contrast that quantifies…
We present a new approach to calculating time eigenvalues of the neutron transport operator (also known as $\alpha$ eigenvalues) by extending the dynamic mode decomposition (DMD) to allow for non-uniform time steps. The new method, called…