Related papers: A Unified Theory of Free Energy Functionals and Ap…
Open effective field theories provide a systematic framework for describing physical systems interacting with an environment whose microscopic details are unknown, unobservable, or uncalculable. A basic step in constructing any effective…
A formalism is presented to construct a non-perturbative Grand Unified Theory when gravitational Planck-scale phenomena are included. The fundamental object on the Planck scale is the three-torus T^3 from which the known properties of…
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 consider the low-energy particle-particle scattering properties in a periodic simple cubic crystal. In particular, we investigate the relation between the two-body scattering length and the energy shift experienced by the lowest-lying…
An electric-field-induced phase transition and pattern formation in a binary dielectric fluid layer are studied using a coarse-grained free energy functional. The electrostatic part of the free energy is a nonlinear functional of the…
Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is…
It has been a long challenge to analytically construct the quantitative temperature-dependent multi-well free-energy landscape over the space of order parameters describing phase transitions and associated critical phenomena. Here we…
Density functional theory stems from the Hohenberg-Kohn-Sham-Mermin (HKSM) theorem in the grand canonical ensemble (GCE). However, as recent work shows, although its extension to the canonical ensemble (CE) is not straightforward, work in…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
This study proposes a new method for predicting the crystal-melt interfacial free energy ($\gamma$) using the Ginzburg-Landau (GL) model, enhanced by atomistic simulation data for more accurate density wave profiles. The analysis focuses on…
We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…
The Canham--Helfrich free-energy density for a lipid bilayer involves the mean and Gaussian curvatures of the midsurface of the bilayer. The splay and saddle-splay moduli $\kappa$ and $\bar\kappa$ regulate the sensitivity of the free-energy…
The spectral decomposition of the elastic wave operator in a layered isotropic half-space is derived by means of standard functional analytic methods. Particular attention is paid to the coupled $P$-$SV$ waves. The problem is formulated…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
The interpretation of the k dependent spectral functions of the one-dimensional, infinite U Hubbard model obtained by using the factorized wave-function of Ogata and Shiba is revisited. The well defined feature which appears in addition to…
This paper re-visits the weakly fourth order anisotropic Ginzburg-Landau (GL) theory of freezing. First we determine the anisotropy of the interfacial free energy in the Phase-Field Crystal (PFC) model analytically, and prove that it…
Wave-function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the…
A polydisperse system contains particles with at least one attribute $\sigma$ (such as particle size in colloids or chain length in polymers) which takes values in a continuous range. It therefore has an infinite number of conserved…
We present a detailed study of the real-time dynamics and spectral properties of the one-dimensional fermionic Hubbard model at infinite temperature. Using tensor network simulations in Liouville space, we compute the single-particle…
We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $\Omega…