New Journal of Physics - Physik Uni
... However, the existence of a quantum critical point is not a necessary condition to obtain a nonanalytic relation 1E(τ ) [23, 24]. Equation (3), with various values of the exponent η, holds for ramps within gapless phases of several gapless systems [24]. For a continuous bath of harmonic oscillators, ...
... However, the existence of a quantum critical point is not a necessary condition to obtain a nonanalytic relation 1E(τ ) [23, 24]. Equation (3), with various values of the exponent η, holds for ramps within gapless phases of several gapless systems [24]. For a continuous bath of harmonic oscillators, ...
Atomic orbital
... mechanics, the state of an atom, i.e. an eigenstate of the atomic Hamiltonian, is approximated by an expansion (see configuration interaction expansion and basis set) into linear combinations of anti-symmetrized products (Slater determinants) of one-electron functions. The spatial components of thes ...
... mechanics, the state of an atom, i.e. an eigenstate of the atomic Hamiltonian, is approximated by an expansion (see configuration interaction expansion and basis set) into linear combinations of anti-symmetrized products (Slater determinants) of one-electron functions. The spatial components of thes ...
Tensor Product Methods and Entanglement
... other many-particle systems, e.g., spin systems, alternative representations have been proposed, resulting in the development of so-called matrix product states (MPS).[18–21] The MPS method represents the wavefunction of a system of d components or “sites” (corresponding, e.g., to molecular orbitals ...
... other many-particle systems, e.g., spin systems, alternative representations have been proposed, resulting in the development of so-called matrix product states (MPS).[18–21] The MPS method represents the wavefunction of a system of d components or “sites” (corresponding, e.g., to molecular orbitals ...
Many-body van der Waals interactions in molecules and condensed
... the set of single-particle occupied and virtual orbitals {ϕi} with corresponding energies {ϵi} and occupation numbers {fi} determined from semi-local DFT, Hartree-Fock or hybrid self-consistent field calculations, i.e., ...
... the set of single-particle occupied and virtual orbitals {ϕi} with corresponding energies {ϵi} and occupation numbers {fi} determined from semi-local DFT, Hartree-Fock or hybrid self-consistent field calculations, i.e., ...
Non-exponential and oscillatory decays in quantum mechanics
... The presence of three regimes – initial, exponential, and long-time inverse power law – appears to be a universal feature of the decay process. The transitions from one regime to another are accompanied by the interference of corresponding quantum amplitudes seen as oscillations on the decay curve. ...
... The presence of three regimes – initial, exponential, and long-time inverse power law – appears to be a universal feature of the decay process. The transitions from one regime to another are accompanied by the interference of corresponding quantum amplitudes seen as oscillations on the decay curve. ...
Electron attachment to amino acid clusters in helium nanodroplets
... with glycine dimer anions and the peaks are specifically identified in Fig. 2. HekGly2− clusters are detectable with up to at least 18 helium atoms attached. Helium clusters are also seen with the dehydrogenated dimer anion, but the ratio of intensities compared with HekGly2− is smaller than the int ...
... with glycine dimer anions and the peaks are specifically identified in Fig. 2. HekGly2− clusters are detectable with up to at least 18 helium atoms attached. Helium clusters are also seen with the dehydrogenated dimer anion, but the ratio of intensities compared with HekGly2− is smaller than the int ...
The Physics of Low-energy Electron-Molecule Collisions
... If the target is a diatomic molecule,as in Fig. 3, we could use prolate-spheroidal coordinates,with the foci of the elliptical and hyperbolic coordinates located at the nuclear centres. The numerical solution of the scattering problem as formulated in thesecoordinatesis decidedly non-trivial, but pr ...
... If the target is a diatomic molecule,as in Fig. 3, we could use prolate-spheroidal coordinates,with the foci of the elliptical and hyperbolic coordinates located at the nuclear centres. The numerical solution of the scattering problem as formulated in thesecoordinatesis decidedly non-trivial, but pr ...
The use of spin-pure and non-orthogonal Hilbert spaces in Full
... a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only in that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics ...
... a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only in that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics ...
Single-Site Green-Function of the Dirac Equation for Full
... A large portion of the technological progress seen over the past decades took place on grounds of materials research and condensed matter physics. Desired material properties are highly diverse, ranging from mechanical requirements for a reliably constructed aeroplane, over electrical specifications ...
... A large portion of the technological progress seen over the past decades took place on grounds of materials research and condensed matter physics. Desired material properties are highly diverse, ranging from mechanical requirements for a reliably constructed aeroplane, over electrical specifications ...
Lower Diamondoids and Their Derivatives as Molecular Building
... probe systems for the calculations. The results show that the quantum conductance of adamantane and diamantane are very small as predicted from the large HOMO-LUMO gap, while the derivatives of these diamondoids have considerable conductance at certain particular orientations and show interesting el ...
... probe systems for the calculations. The results show that the quantum conductance of adamantane and diamantane are very small as predicted from the large HOMO-LUMO gap, while the derivatives of these diamondoids have considerable conductance at certain particular orientations and show interesting el ...
Basis Sets in Quantum Chemistry C. David Sherrill School of
... • Somewhat cheaper versions of aug-cc-pVXZ are the “minimally augmented” maug-cc-pVXZ basis sets of Truhlar, which add only diffuse s and p functions on heavy atoms; these are the most important of the diffuse functions, and these basis sets will be smaller (faster computations) hopefully without ad ...
... • Somewhat cheaper versions of aug-cc-pVXZ are the “minimally augmented” maug-cc-pVXZ basis sets of Truhlar, which add only diffuse s and p functions on heavy atoms; these are the most important of the diffuse functions, and these basis sets will be smaller (faster computations) hopefully without ad ...