相关论文: A Dipole Polarizable Potential for Reduced and Dop…

We explore the ground-state properties of bosons with dipole-dipole interactions in a one-dimensional optical lattice. Remarkably, a crystallization process happens for strong dipolar interactions. Herein, we provide a detailed…

We analyze the supersymmetric features of isolated double-well potentials, both symmetric ones and ones under an asymmetric perturbation. Our studies are in concert with results obtained elsewhere. Further on, a particular interest is paid…

The inverse folding problem, aiming to design amino acid sequences that fold into desired three-dimensional structures, is pivotal for various biotechnological applications. Here, we introduce a novel approach leveraging Direct Preference…

As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…

Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the Effective Potential Theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees…

Generative AI can now synthesize strikingly realistic images from text, yet output quality remains highly sensitive to how prompts are phrased. Direct Preference Optimization (DPO) offers a lightweight, off-policy alternative to RL for…

We consider a dose-optimization design for first-in-human oncology trial that aims to identify a suitable dose for late-phase drug development. The proposed approach, called the Pharmacometrics-Enabled DOse OPtimization (PEDOOP) design,…

While alignment algorithms are now commonly used to tune pre-trained language models towards a user's preferences, we lack explanations for the underlying mechanisms in which models become ``aligned'', thus making it difficult to explain…

Machine learning models are increasingly applied in materials science, yet their predictive power is often constrained by data scarcity. Here, we show that accurate predictions can be achieved, even with a limited number of training…

Electron correlation and higher-order relativistic effects are probed in the evaluation of scalar and tensor static electric dipole (E1) polarizabilities ($\alpha_d$) of several even- and odd-parity states in cesium (Cs) using the…

We propose a method to generate a source of spin-polarized cold atoms which are continuously extracted and guided from a magneto-optical trap using an atom-diode effect. We show that it is possible to create a pipe-like potential by…

Rigorous mathematical foundations of density functional theory are revisited, with some use of infinitesimal (nonstandard) methods. A thorough treatment is given of basic properties of internal energy and ground-state energy functionals…

Existing methods for preference tuning of text-to-image (T2I) diffusion models often rely on computationally expensive generation steps to create positive and negative pairs of images. These approaches frequently yield training pairs that…

We consider the optical dipole potential energy, which arises from the interaction of a two-level atom with a circularly polarized Laguerre-Gaussian laser beam of small waist. The beam is characterized by the existence of a longitudinal…

Computational modeling of high entropy alloys (HEA) is challenging given the scalability issues of Density functional theory (DFT) and the non-availability of Interatomic potentials (IP) for molecular dynamics simulations (MD). This work…

We present an extension to the Poisson-Boltzmann model where the dipolar features of solvent molecules are taken explicitly into account. The formulation is derived at mean-field level and can be extended to any order in a systematic…

We study the convergence of a linear atomic cluster expansion (ACE) potential with respect to its basis functions, in terms of the effective two-body interactions of elemental Carbon and Silicon systems. We build ACE potentials with…

Recent advances in Emotional Support Conversation (ESC) have improved emotional support generation by fine-tuning Large Language Models (LLMs) via Supervised Fine-Tuning (SFT). However, common psychological errors still persist. While…

Using time-dependent density functional theory (tdDFT) with exchange kernels we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ns in rows 1-6 of the periodic table. These are then integrated…

A novel nanocomposite system has been prepared by dispersing multiferroic bismuth ferrite nanoparticles (BiFeO$_3$) in a bent-core nematic liquid crystal (8-F-OH) that exhibits cybotactic clusters. Transition temperature, optical textures,…