Related papers: Density Functional Theory ToolKit (DFTTK) to Autom…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…
Classical density functional theory for finite temperatures is usually formulated in the grand-canonical ensemble where arbitrary variations of the local density are possible. However, in many cases the systems of interest are closed with…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Finite-temperature Kohn--Sham density-functional theory (KS-DFT) is a widely-used method in warm dense matter (WDM) simulations and diagnostics. Unfortunately, full KS-DFT-molecular dynamics models scale unfavourably with temperature and…
This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by…
The thermodynamic and physical properties of the Laves phase Fe2Mo have been investigated using the finite-temperature quantum mechanical calculations within the frame of the density functional theory (DFT). All relevant free energy…
We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on a Helmholtz free-energy functional that is consistent with the perturbed-chain SAFT (PC-SAFT) equation of…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting…
While the recursive property of entropy is well known in information theory, it is rarely utilized in thermodynamics, despite entropy originating in this field. Moreover, computational tools to implement this concept within first-principles…
Implementation of orbital-free free-energy functionals in the Profess code and the coupling of Profess with the Quantum Espresso code are described. The combination enables orbital-free DFT to drive ab initio molecular dynamics simulations…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. In this Part~II of a…
A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…
Understanding the thermodynamic properties of many-body quantum systems and their emergence from microscopic laws is a topic of great significance due to its profound fundamental implications and extensive practical applications. Recent…
We introduce a framework designed to analyze the thermodynamics of an abstractly defined logical computer like a deterministic finite automaton (DFA) or a Turing machine, without specifying any extraneous parameters (like rate matrices,…
Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…