相关论文: Conventional Quantum Chemical Correlation Energy v…

The intersection of Quantum Chemistry and Quantum Computing has led to significant advancements in understanding the potential of using quantum devices for the efficient calculation of molecular energies. Simultaneously, this intersection…

We study particle correlations in high energy jets by comparing the measured energy-energy correlator (EEC) with that constructed from two individual energy flows with respect to the jet axis. This comparison demonstrates that genuine…

The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi approximation in the non-relativistic semiclassical (or large-$Z$) limit for all matter, i.e, the kinetic energy becomes local. Exchange also becomes…

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…

In this paper we perform a Quantal Density Functional Theory (Q-DFT) study of the Hydrogen molecule in its ground state.

We consider a generic description of interacting dynamical Dark Energy, characterized by an equation of state with a time dependent coefficient $w(t)$, and which may interact with both radiation and matter. Without referring to any…

Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…

We present the MCSCF version of density functional theory. Two sets of equations, which correspond to the CI and orbital relaxation respectively, are derived. An important feature is that the correlation potential of DFT for CI wavefunction…

Quantum mechanics requires that identical particles are treated as indistinguishable. This requirement leads to correlations in the fluctuating properties of a system. Theoretical predictions are made for an experiment on a multi-lead…

Relations between the nuclear symmetry energy coefficient and its density derivatives are derived. The relations hold for a class of interactions with quadratic momentum dependence and a power-law density dependence. The structural…

The combination of density functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is…

As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…

Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…

We consider the high-density-limit correlation energy $\Ec$ in $D \ge 2$ dimensions for the $^1S$ ground states of three two-electron systems: helium (in which the electrons move in a Coulombic field), spherium (in which they move on the…

Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that…

There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the…

Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…

We review the notion of symmetry breaking and restoration within the frame of nuclear energy density functional methods. We focus on key differences between wave-function- and energy-functional-based methods. In particular, we point to…

Although the foundations of quantum and classical physics are much different, it is often difficult to pinpoint which features of a particular system are intrinsically "quantum". Perhapse, the most clear-cut distinction between "classical"…

Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…