Related papers: Electronic Energy Functionals: Levy-Lieb principle…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…
We introduce a Path Integral Monte Carlo (PIMC) approach that uses the angular momentum representation for the description of interacting rotor systems. Such a choice of representation allows the calculation of momentum properties without…
The ab initio simulation of charged interfaces in the framework of density functional theory (DFT) is heavily employed for the study of electrochemical energy conversion processes. The capacitance is the primary descriptor for the response…
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…
The constrained-search formulation of Levy and Lieb provides a concrete mapping from N-representable densities to the space of N-particle wavefunctions and explicitly defines the universal functional of density functional theory. We…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
Quantum Monte Carlo methods are used to calculate various ground state properties of charged bosons in two dimensions, throughout the whole density range where the fluid phase is stable. Wigner crystallization is predicted at $r_s\simeq…
We use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems…
We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…
The Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron-electron interaction in $ O \left( 1/ c^2 \right) $, is introduced to density functional theory (DFT) based on the non-relativistic…
In a recent Letter [T. Dornheim et al., Phys. Rev. Lett. 121, 255001 (2018)] we have presented the first ab initio results for the dynamic structure factor $S(\mathbf{q},\omega)$ of the uniform electron gas for conditions ranging from the…
Some theorems on derivatives of the Coulomb density functional with respect to the coupling constant $\lambda$ are given. Consider an electron density $n_{GS}({\bf r})$ given by a ground state. A model Fermion system with the reduced…
The ground state properties of a single-component one-dimensional Coulomb gas are investigated. We use Bose-Fermi mapping for the ground state wave function which permits to solve the Fermi sign problem in the following respects (i) the…
A density-functional theory is developed based on the Maxwell--Schr\"odinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and…
In the last few years we have been developing a Monte Carlo simulation method to cope with systems of many electrons and ions in the Born-Oppenheimer (BO) approximation, the Coupled Electron-Ion Monte Carlo Method (CEIMC). Electronic…
We develop a path integral approach to quantum field theory that is defined over the paths of the Le'vy flights possessing a fractal dimension $1<d_f<2$. In standard quantum field theory, the fractality of the Brownian trajectories lead to…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
Conditional-probability density functional theory (CP-DFT) is a formally exact method for finding correlation energies from Kohn-Sham DFT without evaluating an explicit energy functional. We present details on how to generate accurate…
An analysis shows that the ground state of the inhomogeneous system of interacting electrons in the static external field, which satisfies the thermodynamic limit, can be consistently described only using the Green function theory based on…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…