Haut PDF Coordinates, modes and maps for the density functional
Coordinates, modes and maps for the density functional
... associated modes w α which design convenient sets of coordinates and convenient parametrizations of F, δF/δρ, δ 2 F/(δρ δρ ′ ), ...ii) the explicit relation we showed between these ...
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Constrained Density Functional Theory
... position and as such are at the core of many qualitative pictures of molec- ular electronic structure, including the charge-transfer states of section 3 and the uncoupled spin states of ...
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HOPMA: Boosting protein functional dynamics with colored contact maps
... NMA, for example, using normal modes in internal coordinates ( 77 – 81 ...used the NOnLinear rigid Block (NOLB) NMA, a Cartesian nonlinear approach that extrapolates the instantaneous ...
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Finite-volume goal-oriented mesh adaptation for aerodynamics using functional derivative with respect to nodal coordinates
... In the supersonic case (Figures 18 to 20), a detached shock-wave is formed ahead of the body, and the supersonic flow is uniformly constant upstream of ...Thus, the sole upstream ...
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Brain Transfer: Spectral Analysis of Cortical Surfaces and Functional Maps
... reuse the harmonic weights computed in the former exper- iment on cortical ...point coordinates. The target space is chosen arbitrarily as the harmonic basis of the first ...
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Existence of a density functional for an intrinsic state
... be, for instance, products of determinants, one for each kind of fermions, and permanents, one for each kind of ...Consider for instance the ammonia molecule, with i) its active ...
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Fine-grain atlases of functional modes for fMRI analysis
... 1024 modes Group-level z-map: complex sentence Figure 3: Overlap between GLM maps obtained with func- tional atlases and voxel-level ...Top: The overlap is measured with the Dice ...
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Fine-grain atlases of functional modes for fMRI analysis
... using the Dice ( 1945 ) similarity ...consider the Rapid-Serial-Visual-Presentation (RSVP) language task of Individual Brain Charting (IBC) (see Pinho et ..., for experimental protocol and ...
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Density-functional theory, finite-temperature classical maps, and their implications for foundational studies of quantum systems
... 2. Density functionals and Bohmian mechanics To be specific, we consider a system of electrons subject to an external potential v ext (r), and interacting with one another via the Coulomb ...
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High-throughput free energies and water maps for drug discovery through molecular density functional theory
... archive for the deposit and dissemination of sci- entific research documents, whether they are pub- lished or ...not. The documents may come from teaching and research institutions in ...
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Constrained Density-Functional Theory--Configuration Interaction
... values for reactant and ...of the sorest impediments to its ability to do so is the choice of atomic population ...approach, the real-space constraint potentials must distinguish ...
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Matched coordinates for the analysis of 1D gratings
... hence the name matched ...formulation, the coefficients of the differ- ential system of Maxwell’s equations are not constant which means that the solution in the grating region cannot ...
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On the Stability of Functional Maps and Shape Difference Operators
... that the robustness is evi- denced in the results from our PCD setting as ...points) and cats (7207 ...correspondence, the highlighted functions on Y are shown to be consistent with the ...
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Density functional theory beyond the linear regime: Validating an adiabatic local density approximation
... 1 and q 2 describe the charges of the par- ticles while a is the usual softening parameter (atomic units e = m = ¯ h = 1 are used throughout this ...1 for all our ...that the ...
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Kernel density estimation and transition maps of Moldavian Neolithic and Eneolithic settlement
... in the same way as the Normalised Difference Vegetation Index, ...visualise and compare the settlement dynamic between two chronological sequences and thus to distinguish between ...
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Correlation maps: A compressed access method for exploiting soft functional dependencies
... space and index lookups during query processing consume fewer I /O ...as the underlying data change through inserts or deletes. Accessing the disk on every update is prohibitively ...Thus, the ...
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Sensitivity analysis for the Euler equations in Lagrangian coordinates
... present the usual Godunov method based on the exact resolu- tion of the Riemann problem including the source term, and associated with the ini- tial data U(x, 0) = U L 1 (x<x ...
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The classical-map hyper-netted-chain (chnc) method and associated novel density-functional techniques for warm dense matter
... Here the total Hamiltonian H is rewritten in terms of H e , H i , and the electron-ion interaction H ei which is again a Coulomb ...T for equilibrium systems. If a Born-Oppenheimer ...
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Double-hybrid density-functional theory made rigorous
... accurate functional than BLYP for atomiza- tion ...exchange-correlation functional based on BLYP available ...of the double hybrids without range separation that they do not re- quire ...
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Open problems in nuclear density functional theory
... (r). The final result is a scalar functional, F 0 [ρ 0 ...: for such monopolar profiles ρ 0 , what is the signature for deformation? It is likely that the slope of ρ 0 at ...
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