Related papers: Exact thermal density functional theory for a mode…
Shell effects reflects irregularities of physical quantities caused by a discrete energy spectrum. The theory of the shell effects by Kirzhnits and Shpatakovskaya is valid only at relatively low densities providing for oscillations of…
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP…
We calculate current-current correlation functions and find an expression for the zero-frequency noise of multiterminal systems driven by harmonically time-dependent voltages within the Keldysh non-equilibrium Green's functions formalism.…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
A method for calculating the Kohn--Sham exchange-correlation potential, $v_\text{XC}(\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves…
The hierarchical equations of motion (HEOM) approach is an accurate method to simulate open system quantum dynamics, which allows for systematic convergence to numerically exact results. To represent the effects of the bath, the reservoir…
Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
Warm dense matter is a highly active research area both at the frontier and interface of material science and plasma physics. We assess the performance of commonly used exchange-correlation (XC) approximation (LDA, PBE, PBEsol, and AM05) in…
We investigate the thermodynamics of a one-dimensional Hubbard model with bond-charge interaction X using the transfer matrix renormalization group method (TMRG). Numerical results for various quantities like spin and charge…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
The formalism of next-to-leading order Fermi Liquid Theory is employed to calculate the thermal properties of symmetric nuclear and pure neutron matter in a relativistic many-body theory beyond the mean field level which includes two-loop…
We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the…
The linear $\delta$ expansion is used to obtain corrections up to O$(\delta^2)$ to the self-energy for a complex scalar field theory with a $\lambda (\phi^{\star}\phi)^2$ interaction at high temperature and non-zero charge density. The…
We numerically study imbalanced two component Fermi gases with attractive interactions in highly elongated harmonic traps. An accurate parametrization formula for the ground state energy is presented for a spin-polarized attractive…
We present a new approach to the static finite temperature correlation functions of the Heisenberg chain based on functional equations. An inhomogeneous generalization of the n-site density operator is considered. The lattice path integral…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…