Related papers: Coupled Maxwell and Time-Dependent Orbital Free De…
We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our…
The key element in time-dependent density functional theory is the one-to-one correspondence between the one-particle density and the external potential. In most approaches this mapping is transformed into a certain type of Sturm-Liouville…
In time-dependent density-functional theory, exchange and correlation (xc) beyond the adiabatic local density approximation can be described in terms of viscoelastic stresses in the electron liquid. In the time domain, this leads to a…
A recent mode coupling theory of higher-order correlation functions is tested on a simple hard-sphere fluid system at intermediate densities. Multi-point and multi-time correlation functions of the densities of conserved variables are…
A general treatment of the quantal time-dependent coupled oscillators in presence of the variable magnetic field is presented. The treatment is based on the use of an alternative canonical transformations, time-dependent unitary…
Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size and temperature. However, the lack of the numerically…
We propose a systematic procedure for constructing effective models of strongly correlated materials. The parameters, in particular the on-site screened Coulomb interaction U, are calculated from first principles, using the GW…
Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…
Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole…
The generalized time-dependent generator coordinate method (TD-GCM) is extended to include pairing correlations. The correlated GCM nuclear wave function is expressed in terms of time-dependent generator states and weight functions. The…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does…
Given the time-evolution of an electron charge density, the local potential in Kohn-Sham time-dependent density functional theory (KS-TDDFT) can be modeled as a sum of instantaneous and dynamic contributions by assuming a certain form of…
The known possibility to consider the (vacuum) Maxwell equations in a curved space-time as Maxwell equations in flat space-time(Mandel'stam L.I., Tamm I.E.) taken in an effective media the properties of which are determined by metrical…
The static and time-dependent potential and surface charge correlations in a plasma with a boundary are computed for different shapes of the boundary. The case of a spheroidal or spherical one-component plasma is studied in detail because…
We compute correlation functions for one-dimensional electron systems which spin and charge degrees of freedom are coupled through spin-orbit coupling. Charge density waves, spin density waves, singlet- triplet- superconducting fluctuations…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
By propagating the many-body Schr\"odinger equation, we determine the exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induced tunneling. Numerous features are entirely absent from…
Electromagnetic waves in a system with a space and time dependent boundary experience both diffraction and Doppler-like frequency conversion. In order to analyse such situations, conventional methods call for either the eigenmodes or the…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…