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Recent Progress in Orbital-free Density Functional Theory
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Pragmatic Improvement of Magnetic Exchange Couplings from Subsystem Density-Functional Theory through Orthogonalization of Subsystem Orbitals
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Semilocal Pauli–Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids
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Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
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Subsystem-DFT potential-energy curves for weakly interacting systems
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Analytical gradients for excitation energies from frozen-density embedding
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Frozen density embedding with non-integer subsystems’ particle numbers
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FDE-vdW: A van der Waals inclusive subsystem density-functional theory
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Revealing electronic open quantum systems with subsystem TDDFT
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Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
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Upper bound to the gradient-based kinetic energy density of noninteracting electrons in an external potential
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A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory
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Development of nonlocal kinetic-energy density functional for the hybrid QM/MM interaction
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Automatic differentiation for orbital-free density functional theory
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Time-dependent density-functional theory study on nonlocal electron stopping for inertial confinement fusion
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Density dependent embedding potentials for piecewise exact densities
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Bonding in molecular crystals from the local electronic pressure viewpoint
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Atomic decomposition of Kohn–Sham molecular energies: the kinetic energy component
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Homogeneity properties of the embedding potential in frozen-density embedding theory
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Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies
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Nuclear cusps and singularities in the nonadditive kinetic potential bifunctional from analytical inversion
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Static and dynamic properties of multi-ionic plasma mixtures
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