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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response

Using the fully numerical method for time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation we use a multiresolution analysis (MRA) approach to present our findings. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. Moreover, the integral equation is efficiently and adaptively solved using a numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H 2 , Be, N 2 , H 2 O, and C 2 H 4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. Finally, we introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Bimetallic MOFs (H 3 O) x [Cu(MF 6 )(pyrazine) 2 ]·(4-x)H 2 O (M = V 4+ , x = 0; M = Ga 3+ , x = 1): co-existence of ordered and disordered quantum spins in the V 4+ system

We present that these title compounds are bimetallic MOFs containing [Cu(pyz) 2 ] 2+ square lattices linked by MF 6 n- octahedra. In each, only the Cu 2+ spins exhibit long-range magnetic order below 3.5 K (M = V 4+ ) and 2.6 K (M = Ga 3+ ). The V 4+ spins remain disordered down to 0.5 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Role of strain in polarization switching in semipolar InGaN/GaN quantum wells

The effect of strain on the valence-band structure of (112¯2) semipolar InGaN grown on GaN substrates is studied. A k·p analysis reveals that anisotropic strain in the c -plane and shear strain are crucial for deciding the ordering of the two topmost valence bands. The shear-strain deformation potential D 6 is calculated for GaN and InN using density functional theory with the Heyd–Scuseria–Ernzerhof hybrid functional [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys.124, 219906 (2006)]. Using our deformation potentials and assuming a pseudomorphically strained structure, no polarization switching is observed. We investigate the role of partial strain relaxation in the observed polarization switching.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Quantum dynamical investigation of the simplest Criegee intermediate CH{sub 2}OO and its O–O photodissociation channels

The singlet electronic potential energy surfaces for the simplest Criegee intermediate CH{sub 2}OO are computed over a two-dimensional reduced subspace of coordinates, and utilized to simulate the photo-initiated dynamics on the S{sub 2} (B) state leading to dissociation on multiple coupled excited electronic states. The adiabatic electronic potentials are evaluated using dynamically weighted state-averaged complete active space self-consistent field theory. Quasi-diabatic states are constructed from the adiabatic states by maximizing the charge separation between the states. The dissociation dynamics are then simulated on the diabatically coupled excited electronic states. The B ← X electronic transition with large oscillator strength was used to initiate dynamics on the S{sub 2} (B) excited singlet state. Diabatic coupling of the B state with other dissociative singlet states results in about 5% of the population evolving to the lowest spin-allowed asymptote, generating H{sub 2}CO (X {sup 1}A{sub 1}) and O ({sup 1}D) fragments. The remaining ∼95% of the population remains on repulsive B state and dissociates to H{sub 2}CO (a {sup 3}A″) and O ({sup 3}P) products associated with a higher asymptotic limit. Due to the dissociative nature of the B state, the simulated electronic absorption spectrum is found to be broad and devoid of any vibrational structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required

We highlight a simple strategy for computing the magnetic coupling constants, J, for a complex containing two multiradical centers. On the assumption that the system follows Heisenberg Hamiltonian physics, J is obtained from a spin-flip electronic structure calculation where only a single electron is excited (and spin-flipped), from the single reference with maximum S{sup ^}{sub z}, M, to the M − 1 manifold, regardless of the number of unpaired electrons, 2M, on the radical centers. In an active space picture involving 2M orbitals, only one β electron is required, together with only one α hole. While this observation is extremely simple, the reduction in the number of essential configurations from exponential in M to only linear provides dramatic computational benefits. This (M, M − 1) strategy for evaluating J is an unambiguous, spin-pure, wave function theory counterpart of the various projected broken symmetry density functional theory schemes, and likewise gives explicit energies for each possible spin-state that enable evaluation of properties. The approach is illustrated on five complexes with varying numbers of unpaired electrons, for which one spin-flip calculations are used to compute J. Some implications for further development of spin-flip methods are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗