Related papers: Spin-dependent gradient correction for more accura…
Experiments using polarized $^{3}He$ atom beams to search for short range spin dependent forces are proposed. High intensity, high polarization, small beam size $^{3}He$ atom beams have been successfully produced and used in surface science…
We consider an ensemble of trapped atoms interacting with a continuous wave laser field. For sufficiently polarized atoms and for a polarized light field, we may approximate the non-classical components of the collective spin angular…
We derive the gradient expansion for the exchange energy of a spin-polarized electron gas by perturbing the uniformly spin polarized state and thus inducing a small non-collinearity that is slowly varying in space. We show that the…
Herein, we report accurate atomization energy calculations for 55 molecules in the Gaussian-2 (G2) set using lattice regularized diffusion Monte Carlo (LRDMC). We compare the Jastrow-Slater determinant ansatz with a more flexible JsAGPs…
Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…
We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approximate kinetic energy density functionals (KEDFs). Such…
The spin-dependent recombination (SDR) has been observed in GaAs_{1-x}N_{x} (x = 2.1, 2.7, 3.4%) at room temperature. It reveals itself in a decrease of the edge photoluminescence (PL) intensity by more than a factor of 3 when either the…
We present a theoretical study of optical electron-spin orientation and spin-dependent Shockley-Read-Hall recombination taking into account the hyperfine coupling between the bound-electron spin and the nuclear spin of a deep paramagnetic…
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix…
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…
Noble-gas spins feature hours long coherence times owing to their great isolation from the environment, and find practical usage in various applications. However, this isolation leads to extremely slow preparation times, relying on weak…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
The generalization accuracy of machine learning models of potential energy surfaces (PES) and force fields (FF) for large polyatomic molecules can be generally improved either by increasing the number of training points or by improving the…
We theoretically consider the effect of vertex correction on spin pumping from a ferromagnetic insulator (FI) into a two-dimensional electron gas (2DEG) in which the Rashba and Dresselhaus spin-orbit interactions coexist. The Gilbert…
In the present work, we revisit the problem of the inhomogeneous electron gas under the influence of a weak external potential, which allows us to calculate the gradient corrections to the density functional within linear response, an…
We use effective field theory to compute the influence of nuclear structure on precision calculations of atomic energy levels. As usual, the EFT's effective couplings correspond to the various nuclear properties (such as the charge radius,…