相关论文: Electronic stress tensor of the hydrogen molecular…

Matching for a wavefunction the WKB expansion at large distances and Taylor expansion at small distances leads to a compact, few-parametric uniform approximation found in {\it J. Phys. B44, 101002 (2011)}. The ten low-lying eigenstates of…

We present a molecular dynamics simulation of shock waves propagating in dense deuterium with the electron force field method [J. T. Su and W. A. Goddard, Phys. Rev. Lett. 99, 185003 (2007)], which explicitly takes the excitation of…

Hyperspherical partial wave theory has been applied here in a new way in the calculation of the triple differential cross sections for the ionization of hydrogen atoms by electron impact at low energies for various equal-energy-sharing…

Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…

We derive exact strong-contrast expansions for the effective dielectric tensor $\epeff$ of electromagnetic waves propagating in a two-phase composite random medium with isotropic components explicitly in terms of certain integrals over the…

We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…

To assess the degree of equilibration of the matter created in heavy-ion reactions at low to intermediate beam energies, a hadronic transport approach (SMASH) is employed. By using a coarse-graining method, we compute the energy momentum…

The article describes a new approach to obtaining the energy-momentum tensor of electromagnetic field in medium without the use of Maxwell's equations and Poynting theorem. The energy-momentum tensor has new qualities and consequences. Its…

Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density…

We leverage the power of neural quantum states to describe the ground state wave function of solid and liquid atomic hydrogen, including both electronic and protonic degrees of freedom. For static protons, the resulting Born-Oppenheimer…

Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…

We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…

The enriched finite element basis -- wherein the finite element basis is enriched with atom-centered numerical functions -- has recently been shown to be a computationally efficient basis for systematically convergent all-electron DFT…

The application range of perfect spin hydrodynamics is studied in two cases: one based on the classical spin description and the other using a quantum spin density matrix (Wigner function). Different forms of the conditions connecting the…

We show that, in ideal-spin hydrodynamics, the components of the spin tensor follow damped wave equations. The damping rate is related to nonlocal collisions of the particles in the fluid, which enter at first order in $\hbar$ in a…

We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…

We explore the pressure of active particles on curved surfaces and its relation to other interfacial properties. We use both direct simulations of the active systems as well as simulations of an equilibrium system with effective (pair)…

Within the Hubbard model, the ionization energy and electron affinity of the icosahedral C60 fullerene are calculated in the static fluctuation approximation. A graphical representation of the chemical potential equation is first obtained.…

We propose a model for a finite-size particle detector, which allows us to derive its stress-energy tensor. This tensor is obtained from a covariant Lagrangian that describes not only the quantum field that models the detector,…

We report direct first-principles density-functional calculations of the piezoelectric tensor $\tensor{d}$ relating polarization to applied stress for the binary compounds AlN, GaN, and InN. The values of $\tensor{d}$ are rather sensitive…