Related papers: A real-space, rela-time method for the dielectric …
Building on previous developments, we show that the Diagrammatic Monte Carlo technique allows to compute finite temperature response functions directly on the real-frequency axis within any field-theoretical formulation of the interacting…
The dielectric function for electron gas with parabolic energy bands is derived in a fractional dimensional space. The static response function shows a good dimensional dependance. The plasma frequencies are obtained from the roots of the…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
Consider a time-harmonic acoustic plane wave incident onto an elastic body with an unbounded periodic surface. The medium above the surface is supposed to be filled with a homogeneous compressible inviscid air/fluid of constant mass…
Single-crystal synthetic diamond sensors have been widely used in radiation dosimetry and beam diagnostics. The foreseen harsh radiation environment in electron-positron colliders at the luminosity frontier requires a thorough investigation…
In this manuscript we present a theoretical framework and its numerical implementation to simulate the out-of-equilibrium electron dynamics induced by the interaction of ultrashort laser pulses in condensed-matter systems. Our approach is…
Ferroelectric relaxors are complex materials with distinct properties. The understanding of their dielectric susceptibility, which strongly depends on both temperature and probing frequency, have interested researchers for many years. Here…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
We propose a method using reduced size of Hilbert space to describe an electron dynamics in molecule and aggregate based on our previous theoretical scheme [ T. Yonehara and T. Nakajima, J. Chem. Phys. \textbf{147}, 074110 (2017) ]. The…
Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard time-dependent DFT. We formalize this method by mapping the…
We use analytic (current) density-potential maps of time-dependent (current) density functional theory (TD(C)DFT) to inverse engineer analytically solvable time-dependent quantum problems. In this approach the driving potential (the control…
We investigate the possibility to deduce momentum space properties from time-dependent density functional calculations. Electron and ion momentum distributions after double ionization of a model Helium atom in a strong few-cycle laser pulse…
On the basis of the exact relations the general formula for the static dielectric permittivity for Coulomb system is found in the region of small wave vectors. The obtained formula describes the dielectric function of the Coulomb system in…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…
We derive the general Kubo formula in a form that solely utilizes the time evolution of displacement operators. The derivation is based on the decomposition of the linear response function into its time symmetric and time anti-symmetric…