Related papers: An Entropic Approach To Classical Density Function…
We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…
Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…
We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the Statistical Associating Fluid Theory…
The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…
For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…
Density Functional Theory (DFT) stands as a widely used and efficient approach for addressing the many-electron Schr\"odinger equation across various domains such as physics, chemistry, and biology. However, a core challenge that persists…
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
Entropy functions played a key role in the development of mathematical theory for hyperbolic conservation laws. The notion of entropy, which is intimately connected with symmetry, is an extension \emph{imposed} on nonlinear systems of…
In classical density functional theory (DFT) the part of the Helmholtz free energy functional arising from attractive inter-particle interactions is often treated in a mean-field or van der Waals approximation. On the face of it, this is a…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
Quantum computers open up new avenues for modelling the physical properties of materials and molecules. Density Functional Theory (DFT) is the gold standard classical algorithm for predicting these properties, but relies on approximations…
Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…
We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional Density Functional Theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we…
The low-T part of the phase diagram in self-assembling systems is correctly predicted by the known versions of the density functional theory (DFT). The high-T part obtained in DFT, however, does not agree with simulations even on the…
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…
Making statistical predictions requires tackling two problems: one must assign appropriate probability distributions and then one must calculate a variety of expected values. The method of maximum entropy is commonly used to address the…
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…
We propose a formalization for dissipative fluids with interfaces in an inhomogeneous temperature field from the viewpoint of a variational principle. Generally, the Lagrangian of a fluid is given by the kinetic energy density minus the…
Over this past decade, we combined the idea of stochastic resolution of identity with a variety of electronic structure methods. In our stochastic Kohn-Sham DFT method, the density is an average over multiple stochastic samples, with…