Related papers: Localized orbitals for optimal decomposition of mo…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
A canonical quantization scheme for localized surface plasmons (LSPs) in a metal nanosphere is presented based on a microscopic model composed of electromagnetic fields, oscillators that describe plasmons, and a reservoir that describes…
Efficient optimization of molecules with targeted properties remains a significant challenge due to the vast size and discrete nature of chemical compound space. Conventional machine-learning-based optimization approaches typically require…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
Real-space refinement of atomic models in macromolecular crystallography or in cryo electron microscopy fits a model to a map obtained experimentally. This requires generating model maps of a limited resolution which moreover may vary from…
The high computational scaling with the number of correlated electrons and the size of the basis set is a bottleneck which limits applications of coupled cluster (CC) algorithms. This is particularly so for calculations based on 2- or…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
DPO (Direct Preference Optimization) has become a widely used offline preference optimization algorithm due to its simplicity and training stability. However, DPO is prone to overfitting and collapse. To address these challenges, we propose…
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…
We present a self-consistent theory of Anderson localization that yields a simple algorithm to obtain \emph{typical local density of states} as an order parameter, thereby reproducing the essential features of a phase-diagram of…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
Many statistical problems involve the estimation of a $\left(d\times d\right)$ orthogonal matrix $\textbf{Q}$. Such an estimation is often challenging due to the orthonormality constraints on $\textbf{Q}$. To cope with this problem, we…
Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…
Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for the non-empirical prediction of the electronic structure of…
This paper establishes the minimum entropy principle (MEP) for the relativistic Euler equations with a broad class of equations of state (EOSs) and addresses the challenge of preserving the local version of the discovered MEP in high-order…
The analysis of astronomical images is a non-trivial task. The D3PO algorithm addresses the inference problem of denoising, deconvolving, and decomposing photon observations. Its primary goal is the simultaneous but individual…
Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional…
Many-body localization provides a generic mechanism of ergodicity breaking in quantum systems. In contrast to conventional ergodic systems, many-body localized (MBL) systems are characterized by extensively many local integrals of motion…
In this paper, we present a Localized Orthogonal Decomposition (LOD) in Petrov-Galerkin formulation for a two-scale Helmholtz-type problem. The two-scale problem is, for instance, motivated from the homogenization of the Helmholtz equation…