Related papers: Accurate Hellmann-Feynman forces from density func…

We introduce an efficient and accurate alternative to full hydrodynamic simulations, Hydro-PM (HPM), for the study of the low column density Lyman-alpha forest. It consists of a Particle-Mesh solver, modified to compute, in addition to the…

We present an accurate and efficient real-space formulation of the Hellmann-Feynman stress tensor for $\mathcal{O}(N)$ Kohn-Sham density functional theory (DFT). While applicable at any temperature, the formulation is most efficient at high…

We revisit the machine-learning (ML) approach to the universal density functional $F[\mathbf{n}]$ of the one-dimensional Hubbard model with a site-dependent random potential $\mathbf{v}=\{v_{i}\}$. We generate exact ground-state data via…

In a recent Letter we introduced Hellmann-Feynman operator sampling in diffusion Monte Carlo calculations. Here we derive, by evaluating the second derivative of the total energy, an efficient method for the calculation of the static…

Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…

Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often…

In order to attain a statistical description of the evolution of cosmic density fluctuations in agreement with results from the numerical simulations, we introduce a probability conditional formalism (CF) based on an inventory of isolated…

We propose an algorithm for accurate, systematic and scalable computation of interatomic forces within the auxiliary-field Quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellman-Fenyman theorem, and incorporates Pulay…

We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…

The Hamiltonian of mean force (HMF) provides the standard starting point for strong-coupling thermodynamics, yet explicit operator forms are known only in restricted settings. We present a quenched density framework that uses the…

We give an introductory account of the recent hyperdensity functional theory for the equilibrium statistical mechanics of soft matter systems [F. Samm\"uller et al., Phys. Rev. Lett. 133, 098201 (2024); 10.1103/PhysRevLett.133.098201].…

Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…

This paper develops a robust extended Kalman filter to estimate the rotor angles and the rotor speeds of synchronous generators of a multimachine power system. Using a batch-mode regression form, the filter processes together predicted…

This paper establishes a novel role for Gaussian-mixture models (GMMs) as functional approximators of Q-function losses in reinforcement learning (RL). Unlike the existing RL literature, where GMMs play their typical role as estimates of…

We consider a class of Hermitian Hamiltonians with position-dependent mass $H=((m^alpha)p(m^beta)p(m^alpha))/2+\V$ with $2(alpha)+\beta=-1$. We apply these Hamiltonians to different piecewise flat potentials and masses (step, barrier, well…

Inertial measurement units are widely used in different fields to estimate the attitude. Many algorithms have been proposed to improve estimation performance. However, most of them still suffer from 1) inaccurate initial estimation, 2)…

One-body reduced density matrix functional theory (RDMFT) provides an alternative to Density Functional Theory (DFT), able to treat static correlation while keeping a relatively low computation scaling. Its disadvantageous cost comes mainly…

The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…

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…

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…