Related papers: Optimized Gaussian exponents for Goedecker-Teter-H…
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…
This work presents new Gaussian single- and double-zeta basis sets optimized for stochastic density functional theory (sDFT) using real-space auxiliary grids. Previous studies showed standard basis sets like STO-3G and 6-31G are sub-optimal…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
Building upon the works of Bach, Breteaux, and Tzaneteas (2013) and of Bach and Hach (2022), the Bogolubov-Hartree-Fock (BHF) energy of the Pauli-Fierz Hamiltonian is investigated. Upper and lower bounds on the BHF energy are derived, which…
We measure electron localization in different materials by means of a ``localization tensor'', based on Berry phases and related quantities. We analyze its properties, and we actually compute such tensor from first principles for several…
In this study, theoretical investigation on structural, electronic, magnetic, elastic and thermoelectric properties of the full Heusler Co$_2$YPb (Y = Tc, Ti, Zr and Hf) alloys have been performed within density functional theory (DFT). The…
We optimize Hockney and Eastwood's Particle-Particle Particle-Mesh (P3M) algorithm to achieve maximal accuracy in the electrostatic energies (instead of forces) in 3D periodic charged systems. To this end we construct an optimal influence…
We present a study of the one dimensional Su-Schrieffer-Heeger model Hamiltonian by a diagrammatic perturbative method in the weak electron-phonon coupling regime. Exact computation of both the charge carrier effective mass and the electron…
The time-dependent local-density approximation (TDLDA) is shown to remain accurate in describing the atomic response of IB elements under the additional approximation of using pseudopotentials to treat the effects of core electrons. This…
In this work we develop new finite element discretisations of the shear-deformable Reissner--Mindlin plate problem based on the Hellinger-Reissner principle of symmetric stresses. Specifically, we use conforming Hu-Zhang elements to…
The relation of the rotated-electron site distribution configurations that describe the energy eigenstates of the one-dimensional Hubbard model to the momentum occupancy configurations of the same states associated with the Bethe ansatz…
We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
A simple methodology is suggested for the efficient calculation of certain central potentials having singularities. The generalized pseudospectral method used in this work facilitates {\em nonuniform} and optimal spatial discretization.…
We study the exponentiation of elements of the gauge Lie algebras ${\rm hs}(\lambda)$ of three-dimensional higher spin theories. Exponentiable elements generate one-parameter groups of finite higher spin symmetries. We show that elements of…
We prove that maximum a posteriori estimators are well-defined for diagonal Gaussian priors $\mu$ on $\ell^p$ under common assumptions on the potential $\Phi$. Further, we show connections to the Onsager--Machlup functional and provide a…
We consider Kramers-Fokker-Planck operators with general degenerate coefficients. We prove semiclassical hypocoercivity estimates for a large class of such operators. Then, we manage to prove Eyring-Kramers formulas for the bottom of the…
Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…
For the Dirichlet integral fractional Laplacian, we prove root exponential convergence of tensor-product $hp$-finite element approximations on $(0,1)^3$, for forcing $f$ that is analytic in $[0,1]^3$. Exploiting analytic regularity…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…