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What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?
Density Functional Theory Artificial Catalytic Water Splitting
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2014/8/21
Water splitting by artificial catalysts is a critical process in the production of hydrogen gas as an alternative fuel. In this paper, we examine the essential role of theoretical calculations, with p...
The structure of colloidosomes with tunable particle density: simulation vs experiment
Colloidosome Monte Carlo simulation scanning electron microscopy radial distribution function
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2012/5/29
Colloidosomes are created in the laboratory from a Pickering emulsion of water droplets in oil. The colloidosomes have approximately the same diameter and by choosing (hairy) particles of different di...
Bayesian approach to electron correlation in density functional theory
Bayesian electron correlation density functional theory Chemical Physics
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2012/5/17
In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT...
Assessment of density functional approximations for the hemibonded structure of water dimer radical cation
Assessment of density functional approximations hemibonded structure water dimer radical cation Chemical Physics
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2012/4/20
Due to the severe self-interaction errors associated with some density functional approximations, conventional density functionals often fail to dissociate the hemibonded structure of water dimer radi...
Error analysis of free probability approximations to the density of states of disordered systems
Massachusetts Institute of Technology
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2012/2/29
Theoretical studies of localization, anomalous diffusion and ergodicity breaking require solving the electronic structure of disordered systems. We use free probability to approximate the ensemble- av...
Density Functional Resonance Theory: complex density functions, convergence, orbital energies, and functionals
Density Functional Resonance Theory complex density functions convergence orbital energies functionals
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2012/2/29
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are s...
Equilibrium-reduced density matrix formulation: Influence of noise, disorder, and temperature on localization in excitonic systems
Equilibrium-reduced density matrix formulation noise disorder temperature localization in exciton systems
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2014/9/24
An exact method to compute the entire equilibrium-reduced density matrix for systems characterized by a system-bath Hamiltonian is presented. The approach is based upon a stochastic unraveling of the ...
Photodissociation and Density Functional Calculations of Small VmOn+ Clusters
Mass spectrometry Mass-selection Photodissociation Vanadium oxide cluster
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2012/4/5
Oxygen-poor vanadium oxide clusters, V2On+ (n=1, 2), V3On+ (n=1, 2, 3), and V4O3+, were produced by laser vaporization and were mass-selected and photodissociated with 532 and 266 nm photons. The geom...
Constraining density functional approximations to yield self-interaction free potentials
Constraining density functional approximations self-interaction free potentials
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2011/8/18
Abstract: Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to constrain the effective l...
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
derivative discontinuity Prediction density functional theory electrostatic description correlation potential
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2011/8/5
Abstract: We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by...
Impact of the Electron Density on the Fixed-Node Errors in Quantum Monte Carlo
the Electron Density the Fixed-Node Errors Quantum Monte Carlo
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2011/8/5
Abstract: We analyze the effect of increasing charge density on the Fixed Node Errors in Diffusion Monte Carlo by comparing FN-DMC calculations of the total ground state energy on a 4 electron system ...
Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation
Molecular dynamics Phonon-level density Velocity auto-correlation function Uranium dioxide
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2012/4/5
Molecular dynamics calculation of UO2 in a wide temperature range are presented and dis-cussed. The calculated lattice parameters, mean square displacements, and dynamic prop-erty of phonon-level dens...
Combination of many-body and density-functional theories
many-body density-functional
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2011/9/1
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-referen...
Density functional theory investigation of electrophilic addition reaction of chlorine to tricyclo[4.2.2.22,5]dodeca-1,5-diene
DFT calculations intrinsic reaction coordinates transannular reactions
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2010/10/14
Potential energy surface (PES) of the tricyclo[4.2.2.22,5]dodeca- 1,5-diene (TCDD)-Cl2 system was studied by B3LYP/6-311+G(d,p) method and the configurations [reactants, molecular charge-transfer (CT)...
A density functional theory study of oxidation of benzene to phenol by N2O on Fe- and Co-ZSM-5 clusters
DFT benzene oxidation phenol N2O Fe-ZSM-5 Co-ZSM-5
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2010/4/8
Density functional theory (DFT) calculations were carried out in the study of oxidation of benzene to phenol by N2O on relaxed [(SiH3)4AlO4M] (where M=Fe, Co) cluster models representing Fe- and Co-ZS...