Density Functional Theory (DFT) Results
Multicomponent density functional theory with density fitting
... 3 calculation of Coulomb contributions by avoiding the evaluation of four-center Electronic Repulsions Integrals (ERIS). The scaling of DFT implementations based on DF or RI is also more advantageous and they are now ...
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Density-functional theory of polar insulators
... Approximate density-functionals such as the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA) always fail to yield an exchange-correlation electric field: within these ...
14
Deep learning and density-functional theory
... charge density mappings that could replace some, if not all, calculations in KS-DFT ...charge density would be localized in space), and truly challenge the ability of EDNNs to make accurate predic- tions ...
14
CiteSeerX — reduced-density-matrix-functional theory
... In conclusion, we have presented a method to calculate the fundamental gap of finite systems and periodic solids within reduced-density-matrix-functional theory. First numerical results were ...
8
Coarse-Graining Kohn-Sham Density Functional Theory
... electron density and local band structure ...the results obtained using CG-DFT with the fully resolved solution obtained using the LSSGQ ...the results is presented in Table ...
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Machine learning density functional theory for the Hubbard model
... ML functional can be ...ML functional, including the definition of the training and test sets and a brief description of the ML algorithms ...our results, demonstrating the validity of the two ...
5
Density functional theory of charged, hard-sphere fluids
... RFD functional is chosen to make ⌬ j (x ⬘ ) as small as ...analytic results and because the overall results of the DFT calculations compare well to MC results 共 ...ES functional 共 8 兲 ...
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A Simple, Exact Density-Functional-Theory Embedding Scheme
... of theory using ...of theory are shown in Table 3; each of these calculations is performed using the cc-pVTZ 32 basis set with aug-cc-pV(T +d)Z on ...HF theory overestimates the barrier. The embedded ...
5
Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory
... new functional, they analyse the errors for a give XC functional in terms of a linear regression model between experimental and calculated ...DFT results comes from the ability of the XC ...
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A density-functional theory study of the confined soft ellipsoid fluid
... using density-functional theory ...calculated density and order parameters have been compared to simulation results for the same sys- ...similar results to each ...
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Advanced Density Functional Theory Methods tor Materials Science
... - density functional ...Our results are compared to all available experimental and prior theoretical work and the final phase diagram is delivered as a table of free energies which can be used as ...
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Analysis of defects in GaN using Hybrid Density Functional Theory
... the density and its gradient at each point in ...gas theory and are therefore expected to be useful for systems with slowly varying charge densities 18 ...satisfactory results for the computation of ...
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Density functional and dislocation theory of graphite related to nuclear materials
... dislocation theory to analyse dimensional change and stored elastic ...1: Density functional theory (DFT) in the local density approximation (LDA) has been used to study the elastic ...
147
Ab Initio and Density Functional Theory (DFT) Study on Clonazepam
... This results in an inhibition of synaptic transmission across the central nervous system ...of density function theory that includes electron correlation in an alternative way has affording ...
8
Dimensionality Effects in Dipolar Fluids: A Density Functional Theory Study
... only theory targeting the whole (homoge- neous) phase diagram of dipolar systems, we think our results are important for a complete understanding of such ...
8
A density functional theory (DFT) calculation and vibrational analysis of smeathxanthone A
... interface. Results and discussion Geometry optimization: The crystal structure of smeathxanthone A has been determined and is illustrated in Figure-2 13 ...
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Computational predictions of energy materials using density functional theory
... DFT results are also used as descriptors 16 that are fed into scaling relations 41,122 or heuristics such as the Sabatier principle, which has been used with much success in the catalysis field 123 ...the ...
14
Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory
... electron density and the on-top pair ...tPBE0 results for all molecules except ScS, where the CASSCF and tPBE errors have the same sign and where the tPBE0 is expected to have a larger error with respect to ...
37
Uniform magnetic fields in density functional theory
... HK-like results, which turn out to be stronger than the CDFT analogues, are also explored along with issues such as expectation-valuedness and N- ...Kohn–Sham theory, with focus on invariance with respect ...
27
Recent Progress in Lattice Density Functional Theory
... Accurate results for the most important ground-state properties have been obtained in the complete range of model parameters, from weak to strong ...interaction-energy functional provides a most appealing ...
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