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Charge density is central to density functional theory (DFT), as it fully defines the ground-state properties of a material system. Obtaining it with high accuracy is a computational bottleneck. Existing machine learning models are…

We propose an Anderson Acceleration (AA) scheme for the adaptive Expectation-Maximization (EM) algorithm for unsupervised learning a finite mixture model from multivariate data (Figueiredo and Jain 2002). The proposed algorithm is able to…

Nuclear matter is studied within the Density Functional Theory (DFT) framework. Our method employs a finite number of nucleons in a box subject to periodic boundary conditions, in order to simulate infinite matter and study its response to…

The cost of the exact solution of the many-electron problem is believed to be exponential in the number of degrees of freedom, necessitating approximations that are controlled and accurate but numerically tractable. In this paper, we show…

We obtain perturbative expressions for jet distributions using soft-collinear effective theory (SCET). By matching SCET onto QCD at high energy, tree level matrix elements and higher order virtual corrections can be reproduced in SCET. The…

Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…

We discuss an interesting class of models, based on strongly coupled Dark Matter (DM), where sizable effects can be expected in LHC missing energy (MET) searches, compatibly with a large separation of scales. In this case, an effective…

The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…

We present an effective medium theory based on density functional theory that is implemented in VASP using the PAW method with a plane wave basis set. The transmission coefficient is derived through three complementary approaches: the…

This paper introduces Elastic Decision Transformer (EDT), a significant advancement over the existing Decision Transformer (DT) and its variants. Although DT purports to generate an optimal trajectory, empirical evidence suggests it…

This study analyzes and contrasts different phenomenological methods used to model the nuclear equation of state (EOS) for neutron star matter based on covariant energy density functionals (CEDF). Using two complementary methodologies, we…

Density functional theory (DFT) calculations determine the relaxed atomic positions and lattice parameters that minimize the formation energy of a structure. We present an equivariant graph neural network (EGNN) model to predict the outcome…

This is part 1 of 3 from the master's thesis: Modeling Compact Objects with Effective Field Theory, supervised by Amanda Weltman. Using the Effective Field Theory framework for extended objects and the coset construction, we build the…

The accurate estimation of free energy differences between two states is a long-standing challenge in molecular simulations. Traditional approaches generally rely on sampling multiple intermediate states to ensure sufficient overlap in…

Recent advances in machine learning have opened new avenues for optimizing detector designs in high-energy physics, where the complex interplay of geometry, materials, and physics processes has traditionally posed a significant challenge.…

We introduce the Approximated Optimal Transport (AOT) technique, a novel training scheme for diffusion-based generative models. Our approach aims to approximate and integrate optimal transport into the training process, significantly…

Fullerene like cages and naonotubes of carbon and other inorganic materials are currently under intense study due to their possible technological applications. First principle simulations of these materials are computationally challenging…

We develop an effective field theory (EFT) framework for superfluid ${}^4$He to model the interactions among quasiparticles, helium atoms and probe particles. Our effective field theory approach brings together symmetry arguments and…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

The accuracy of $V_{ud}$ determinations from superallowed $\beta$ decays critically hinges on control over radiative corrections. Recently, substantial progress has been made on the single-nucleon, universal corrections, while…