Related papers: Atomic forces from correlation energy functionals …
We consider the response of a dynamical system driven by external adiabatic fluctuations. Based on the `adiabatic following approximation' we have made a systematic separation of time-scales to carry out an expansion in $\alpha |\mu|^{-1}$,…
We propose a method to compute free-energy differences from nonadiabatic alchemical transformations using flow-based generative models. The method, nonadiabatic force matching, hinges on estimating the dissipation along an alchemical…
The action of the long-range residual force on the expectation value of observables in the nuclear ground states is evaluated by finding optimal values for the coefficients of the canonical transformation which connects the phonon vacuum…
We present the method of the self-consistent calculation of thermodynamical and correlation functions. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
In the spirit of recently developed LDA+U and LDA+DMFT methods we implement a combination of density functional theory in its local density approximation (LDA) with a $k$- and $\omega -$dependent self-energy found from diagrammatic…
We calculate the steady-state and first-order time varying atom-field correlation functions in the weak-excitation limit of absorptive optical bistability from a linearized theory of quantum fluctuations. We formulate a Fokker-Planck…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
The electronic energy-loss straggling of protons and antiprotons moving at arbitrary nonrelativistic velocities in a homogeneous electron gas are evaluated within a quadratic response theory and the random-phase approximation (RPA). These…
In local effective potential theories of electronic structure, the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects, are all incorporated in the local electron-interaction…
The partition function by means of the static path approximation (SPA) plus the random-phase approximation (RPA) treatment can be written as a contour integral form without solving the RPA equations for a separable interaction. This method…
A first principles density functional based linear response theory (the so called Density Functional Perturbation theory \cite{dfpt}) has been combined separately with two recently developed formalism for a systematic study of the lattice…
The independent atom ansatz of density functional theory yields an accurate analytical expression for dynamic correlation energy in the H$_{2}$ molecule: $E_{c} = 0.5(1 - \sqrt{2})(ab|ba)$ for the atom-additive self-consistent density $\rho…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
Correlation functions measured as a function of $\Delta \eta, \Delta \phi$ have emerged as a powerful tool to study the dynamics of particle production in nuclear collisions at high energy. They are however subject, like any other…
We extend the static theory of disorder-induced exponential decay of the averaged Green function of a quantum charged particle in a classical one-component plasma to the dynamic regime by incorporating the temporal evolution of the ionic…
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…
With the aim of constructing an electronic structure approach that systematically goes beyond the GW and random phase approximation (RPA) we introduce a vertex correction based on the exact-exchange (EXX) potential of time-dependent density…
Antiferromagnetic or charge density wave fluctuations couple with light through the recently discovered {\pi}-ton contribution to the optical conductivity, and quite generically constitute the dominant vertex corrections in low-dimensional…
Approximate exchange-correlation functionals built by modeling in a non-linear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameters-free and satisfying different…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…