Related papers: Non-empirical Generalized Gradient Approximation F…
We study thermal properties of a large-N massless pion gas using a low-energy QCD approach given by an $O(N +1)/O(N)$ Nonlinear Sigma Model. We build diagrammatically the associated finite free energy to $O(TM^{3})$ in the pion mass…
This letter aims to derive the exact relativistic orbital-free kinetic energy density functional for one-particle nuclear systems in one-dimensional case. The kinetic energy is expressed as a functional of both vector and scalar densities.…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
In this paper, we propose and analyze a gradient flow based Kohn-Sham density functional theory. First, we prove that the critical point of the gradient flow based model can be a local minimizer of the Kohn-Sham total energy. Then we apply…
First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however,…
An axiomatic approach is herein used to determine the physically acceptable forms for general $D$-dimensional kinetic energy density functionals (KEDF). The resulted expansion captures most of the known forms of one-point KEDFs. By…
Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the…
We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…
The analytical gradient for periodic systems is presented, for the case of metallic systems. The total energy and the free energy are computed on the Hartree-Fock or density functional level, with the wave function being expanded in terms…
Orbital-free density functional theory (OFDFT) offers a true realization of the Hohenberg-Kohn theorems, enabling full quantum-mechanical studies of electronic systems based solely on electron densities. However, OFDFT remains limited by…
Differentiable programming has facilitated numerous methodological advances in scientific computing. Physics engines supporting automatic differentiation have simpler code, accelerating the development process and reducing the maintenance…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…
We show that using complex, spin-restricted orbitals (cR) in Kohn-Sham density functional theory (KS-DFT) allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS)…
We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new…
We formulate a set of equations that facilitate an exact numerical solution of the Kohn-Sham potential for a finite Hubbard chain with nearest neighbour hopping and arbitrary site potentials. The approach relies on a mapping of the…
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
We establish the theoretical foundations for embedding a correlated wave function in an environment formed by Kohn-Sham orbitals. We show that introducing an approximation which equates two, in principle distinct, kinetic-energy functionals…
Attempts to understand zero temperature phase transitions have forced physicists to consider a regime where the standard paradigms of condensed matter physics break down [1-4]. These quantum critical systems lack a simple description in…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…