Related papers: Effective Atom Theory: Gradient-Driven ab initio M…

The high cost of density functional theory has hitherto limited the ab initio prediction of equation of state (EOS). In this article, we employ a combination of large scale computing, advanced simulation techniques, and smart data science…

The density functional theory (DFT) is based on the existence and uniqueness of a universal functional $E[\rho]$, which determines the dependence of the total energy on single-particle density distributions. However, DFT says nothing about…

Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…

Density Functional Theory (DFT) allows for predicting all the chemical and physical properties of molecular systems from first principles by finding an approximate solution to the many-body Schr\"odinger equation. However, the cost of these…

Through detailed comparisons between Embedded Atom Method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron density gradients present. We attribute the observed failures to the…

We formulate an effective theory of structure formation (ETHOS) that enables cosmological structure formation to be computed in almost any microphysical model of dark matter physics. This framework maps the detailed microphysical theories…

Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…

Transformer-based autoregressive models offer an efficient alternative to diffusion- and flow-matching-based approaches for generating 3D molecules. One challenge remains: standard transformer architectures require a sequential ordering of…

We introduce a novel geometric framework for optimal experimental design (OED). Traditional OED approaches, such as those based on mutual information, rely explicitly on probability densities, leading to restrictive invariance properties.…

The effective field theory (EFT) for triaxially deformed even-even nuclei is generalized to include the vibrational degrees of freedom. The pertinent Hamiltonian is constructed up to next-to-leading order. The leading order part describes…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…

Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…

The analytic energy gradients in the atomic orbital representation have recently been published (J. Chem. Phys. 146, 014102, 2017) within the framework of the natural orbital functional theory (NOFT). We provide here an alternative…

Part 2 of 3 from master's thesis: Modeling Compact Objects with Effective Field Theory. Using the Effective Field Theory framework for extended objects, we build the effective theory of a binary system made up of the most general compact…

We present a simple introduction to the techniques of effective field theory (EFT) and their application to QCD. For problems with more than one energy scale, the EFT approach is a useful alternative to more traditional model-building…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing density functional theory (DFT) databases, primarily due to…

The development of machine learning sheds new light on the problem of statistical thermodynamics in multicomponent alloys. However, a data-driven approach to construct the effective Hamiltonian requires sufficiently large data sets, which…

To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…