# Haut PDF Coordinates, modes and maps for the density functional

### Coordinates, modes and maps for the density functional

**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 ...

16

### Constrained Density Functional Theory

**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 ...

173

### HOPMA: Boosting protein functional dynamics with colored contact maps

**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 ...

11

### Finite-volume goal-oriented mesh adaptation for aerodynamics using functional derivative with respect to nodal coordinates

**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 ...

25

### Brain Transfer: Spectral Analysis of Cortical Surfaces and Functional Maps

**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 ...

13

### Existence of a density functional for an intrinsic state

**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 ...

5

### Fine-grain atlases of functional modes for fMRI analysis

**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

**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

**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 ...

9

### High-throughput free energies and water maps for drug discovery through molecular density functional theory

**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 ...

2

### Constrained Density-Functional Theory--Configuration Interaction

**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 ...

136

### Matched coordinates for the analysis of 1D gratings

**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 ...

12

### On the Stability of Functional Maps and Shape Difference Operators

**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**...

13

### Density functional theory beyond the linear regime: Validating an adiabatic local density approximation

**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**...

5

### Kernel density estimation and transition maps of Moldavian Neolithic and Eneolithic settlement

**the**same way as

**the**Normalised Difference Vegetation Index, ...visualise

**and**compare

**the**settlement dynamic between two chronological sequences

**and**thus to distinguish between ...

8

### Correlation maps: A compressed access method for exploiting soft functional dependencies

**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**...

13

### Sensitivity analysis for the Euler equations in Lagrangian coordinates

**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 ...

9

### The classical-map hyper-netted-chain (chnc) method and associated novel density-functional techniques for warm dense matter

**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 ...

13

### Double-hybrid density-functional theory made rigorous

**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 ...

11

### Open problems in nuclear density functional theory

**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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