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Classical density functional theory (DFT) is the primary method for investigations of inhomogeneous fluids in external fields. It requires the excess Helmholtz free energy functional as input to an Euler-Lagrange equation for the one-body…

Using the Feynman path integral representation of quantum mechanics it is possible to derive a model of an electron in a random system containing dense and weakly-coupled scatterers, see [Proc. Phys. Soc. 83, 495-496 (1964)]. The main goal…

The concept of "quantum stress (QS)" is introduced and formulated within density functional theory (DFT), to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal…

We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and exploits the relationship between the strain tensor field and…

Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…

An efficient algorithm to simulate dynamics of open quantum system is presented. The method describes the dynamics by unraveling stochastic wave functions converging to a density operator description. The stochastic techniques are based on…

Tensor networks have historically proven to be of great utility in providing compressed representations of wave functions that can be used for calculation of eigenstates. Recently, it has been shown that a variety of these networks can be…

Several techniques have appeared in the literatuare to solve the equations of time-dependent density functional theory. We compare the efficiency of different methods based on mesh representations of the wave function (direct and Fourier…

Background: [elided for arXiv character count] Purpose: With the advancement of computational power it is now possible to undertake TDHF calculations without any symmetry assumptions and incorporate the major strides made by the nuclear…

Predicting the forced vibration response of nonlinear mechanical systems with friction is critical for engineering applications. Accurately determining the backbone curve of resonance peaks is pivotal for the design of friction devices.…

This paper establishes the applicability of density functional theory methods to quantum computing systems. We show that ground-state and time-dependent density functional theory can be applied to quantum computing systems by proving the…

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…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

This extended article presents a thermomechanical approach for calculating the stress tensor from the thermodynamic potential of inhomogeneous fluids and some applications to ionic fluids. The technique, based on the invariance of the…

The non-interacting kinetic energy functional, $T_{KS}(\rho)$, plays a fundamental role in Density Functional Theory (DFT), but its explicit form remains unknown for arbitrary $N$-representable densities. Although it can, in principle, be…

Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal surfaces has become possible in recent years thanks to exciting developments in density functional theory (DFT). Among these newly developed…

Discrete dislocation dynamics (DDD) simulations offer valuable insights into the plastic deformation and work-hardening behavior of metals by explicitly modeling the evolution of dislocation lines under stress. However, the computational…