相关论文: Current issues in finite-$T$ density-functional th…
In the last 50 years, equilibrium density functional theory (DFT) has been proven to be a powerful, versatile and predictive approach for the statics and structure of classical particles. This theory can be extended to the nonequilibrium…
Warm Dark Matter (WDM) particles with masses ($\sim$ kilo electronvolt) offer an attractive solution to the small-scale issues faced by the Cold Dark Matter (CDM) paradigm. The delay of structure formation in WDM models and the associated…
We consider electronic and magnetic properties of chromium, a well-known itinerant antiferromagnet, by a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT). We find that electronic correlation effects in…
The persistent null results at dark matter (DM) direct-detection experiments have pushed the popular weakly interacting massive particle (WIMP) DM to tight corners. Generic WIMP models with direct-detection rate below the current upper…
The semi-classical approach leading to the Thomas-Fermi (TF) model provides a simple universal thermodynamic description of the electronic cloud surrounding the nucleus in an atom. This model is known to be exact at the limit of…
We argue that the success of DFT can be understood in terms of a semiclassical expansion around a very specific limit. This limit was identified long ago by Lieb and Simon for the total electronic energy of a system. This is a universal…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
We study how the non-Fermi-liquid two-phase state reveals itself in transport properties of high-mobility Si-MOSFETs. We have found features in zero-field transport, magnetotransport, and thermodynamic spin magnetization in a 2D correlated…
The multi-terminal generalization of the steady-state density functional theory for the description of electronic and thermal transport (iq-DFT) is presented. The linear response regime of the framework is developed leading to exact…
The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N -body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures.…
The density-density correlations of the non-interacting finite temperature electron gas are discussed in detail. Starting from the ideal linear density response function and utilizing general relations from linear response theory, known and…
Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory…
We use the coupled 2d-spin-3d-fermion model proposed by Rosch {\sl et. al.} (Phys. Rev. Lett. {\bf 79}, 159 (1997)) to study the thermoelectric behaviour of a heavy fermion compound when it is close to an antiferromagnetic quantum critical…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
By analyzing the in-plane field magnetoconductivity, zero field transport, and thermodynamic spin magnetization in 2D correlated electron system in high mobility Si-MOS samples, we have revealed a novel high energy scale $T^*$, beyond the…
Long-range quantum systems, in which the interactions decay as $1/r^{\alpha}$, are of increasing interest due to the variety of experimental set-ups in which they naturally appear. Motivated by this, we study fundamental properties of…
Phase transitions in 1/4-filled quasi-one-dimensional molecular conductors are studied theoretically on the basis of extended Hubbard chains including electron-lattice interactions coupled by interchain Coulomb repulsion. We apply the…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of the dynamic density response function of warm dense matter in an adiabatic approximation that can be used with any…