DENSITY FUNCTIONAL THEORY
Machine learning density functional theory for the Hubbard model
... Density functional theory (DFT) [1] is today the most widely used method for computing the electronic structure of solids and molecules, and it finds widespread applications in physics, chemistry, ...
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Ab Initio and Density Functional Theory (DFT) Study on Clonazepam
... Quantum chemical calculations have been carried out to investigate the vibrational frequencies of clonazepam. The FTIR spectrum of clonazepam was recorded in the region 4000 to 400 cm –1 in the solid phase. The optimized ...
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Article Quantifying the Performance of P Type Transparent Conducting Oxides by Experimental Methods
... of density functional theory (DFT), which include the electron–hole self interaction in terms of an expansion of the single particle Green’s function G and the Coulomb interaction W (GW-correction) ...
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Applications of large scale density functional theory in biology
... A more complete picture of crambin and its interactions with its environment was recently obtained by modelling the periodic protein crystal structure, which contains two proteins in the repeating unit, along with ...
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Dimensionality Effects in Dipolar Fluids: A Density Functional Theory Study
... low- density structures suggest that such systems are promis- ing candidates as tunable advanced materials [7] with applications in electrical engineering, sensors [8] and mo- lecular miniature ...
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Deriving phase field crystal theory from dynamical density functional theory: Consequences of the approximations
... (PFC) theory is extensively used for modelling the phase behaviour, structure, thermodynamics and other related properties of ...PFC theory can be derived from dynamical density functional ...
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Spectral Investigations of Protonated Naphthalene using Density Functional Theory
... 1. Density functional theory (DFT) calculations were performed for all the three isomers of Protonated Naphthalene α- NpH + , β- NpH + and γ- NpH + to calculate the optimized molecular energies, zero ...
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Modelling excited states of weakly bound complexes with density functional theory
... cluster theory (EOM-CCSD), second-order Møller-Plesset perturbation theory (MP2) and density functional theory with dispersion corrections ...time-dependent density ...
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Advanced Density Functional Theory Methods tor Materials Science
... similar to ours, in turn suggesting a high general accuracy for the EOS. Result [3] also indicates a good quality pressure field but the authors provide few details regarding how this empirical estimate was made. The ...
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Density functional theory investigations of MnSb(0001)/GaAs(111)B
... is. Density functional theory (DFT) sidesteps this problem by reducing the complexity of the problem in a theoretically justified ...of density functional theory is represented ...
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Uniform magnetic fields in density functional theory
... Ground-state density functional theory (DFT) is a widely successful electronic structure method due to its good trade off between accuracy and computational ...the density-scalar potential ...
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Density Functional Theory Embedding for Correlated Wavefunctions
... embedded density functional theory for the treatment of correlated ...MP2 theory, and it proved very ...MP2 theory will give qualitatively inaccurate results, such as transition metal ...
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Density-functional theory of polar insulators
... (1981); Theory of the Inhomogeneous Electron Gas, edited by ...Condensed-Matter Theory, edited by ...1985); Density Functional Methods in Physics, edited by ...Energy Density ...
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Theory of molecular scale transport in graphene nanojunctions
... is density functional theory (DFT) which chooses the system’s charge density 𝑛(𝑟) as a basic parameter instead of the many-body ...basic theory of ...charge density 𝑛(𝑟) ...
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A density-functional theory study of the confined soft ellipsoid fluid
... However, recently the DCF has been calculated for the soft ellipsoid model for a number of state points in both the nematic and isotropic phase. 22–24 It has been shown to repro- duce the bulk properties of the nematic ...
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The importance of current contributions to shielding constants in density functional theory
... by density-functional theory are ...electron density functions and used to define accurate—but cur- rent independent—density-functional shielding ...common ...
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Molecular excited states from the SCAN functional
... All SCAN calculations were undertaken with the Q- Chem 5.0 program [41]. For the other functionals, calculations were undertaken with a combination of Q-Chem 5.0, Dalton 15 [42, 43], and Gaussian 09 [44]. We use a large ...
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Modelling uranyl chemistry in liquid ammonia from density functional theory
... In practice, routine applications will be based on DFT calculations. DFT can be a powerful and accurate tool, but the results can also depend a lot on the specific choice of exchange‐correlation functional. Thus, ...
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Excited states from range separated density functional perturbation theory
... perturbation theory [40, 41] along the adiabatic connection using the non-interacting Kohn–Sham (KS) Hamiltonian as the zeroth-order ...perturbation theory at a given order in the cou- pling constant of the ...
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Metal Element Doping Graphene for the Oxygen Electrode: A Density Functional Calculation
... The concerns over the hasty depletion of the fossil fuel have compelled society to explore the clean energy technologies[1-8]. Considering the hydrogen economic, the recyclable fuel cells have received great attention ...
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