Related papers: Systematically Improvable Generalization of Self-I…
We apply a number of schemes which variationally improve perturbation theory for the Kardar-Parisi-Zhang equation in order to extract estimates for the dynamic exponent z. The results for the various schemes show the same broad features,…
We investigate the transition from PT-symmetry to PT-symmetry breaking and vice versa in the non-Hermitian Landau-Zener (LZ) models. The energy is generally complex, so the relaxation rate of the system is set by the absolute value of the…
One-electron self-interaction and an incorrect asymptotic behavior of the Kohn-Sham exchange-correlation potential are among the most prominent limitations of many present-day density functionals. However, a one-electron…
We consider a large class of interacting particle systems in 1D described by an energy whose interaction potential is singular and non-local. This class covers Riesz gases (in particular, log gases) and applications to plasticity and…
The low-T part of the phase diagram in self-assembling systems is correctly predicted by the known versions of the density functional theory (DFT). The high-T part obtained in DFT, however, does not agree with simulations even on the…
We develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that, for the oneparameter double hybrids…
The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…
We describe a framework for extending the asymptotic behavior of a short-range interaction from the unit cube to general compact subsets of $ \mathbb R^d $. This framework allows us to give a unified treatment of asymptotics of…
It is known that the adiabatic approximation in time-dependent density functional theory usually provides a good description of low-lying excitations of molecules. In the present work, the capability of the adiabatic nonempirical…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
At strong on-site repulsion $ U $, the fermionic Hubbard model realizes an extremely correlated electron system. In this regime, it is natural to derive the low-energy physics with the help of non-canonical operators acting on a projected…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
This work presents a new class of hybrid density functional theory (DFT) approximations, incorporating nonlocal exact exchange in predefined states such as core atomic orbitals (AOs). These projected hybrid density functionals are a…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
Odd diffusion breaks time-reversal symmetry in overdamped systems through transverse probability currents while preserving equilibrium steady states. In this work, we develop a dynamical density functional theory (DDFT) for dense…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the…
We extend density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials to magnetic materials. Our approach is based on the application of the time-reversal operator to the Sternheimer linear…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…