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Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real …
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Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set
Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient …
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Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied
Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters and Liquid Water
The incorporation of polarization in multiscale quantum-mechanics/molecular-mechanics (QM/MM) simulations is important for a variety of …
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Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters and Liquid Water
Electronic Transport Properties of Carbon-Nanotube Networks: The Effect of Nitrate Doping on Intratube and Intertube Conductances
The conductivity of carbon-nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and …
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Electronic Transport Properties of Carbon-Nanotube Networks: The Effect of Nitrate Doping on Intratube and Intertube Conductances
First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
We present an efficient implementation of a surface Green’s-function method for atomistic modeling of surfaces within the …
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First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex
A multiscale density functional theory–quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient …
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Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex
Theory and Applications of Generalized Pipek--Mezey Wannier Functions
The theory for the generation of Wannier functions within the generalized Pipek–Mezey approach (Lehtola, S.; Jónsson, H. J. Chem. …
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Theory and Applications of Generalized Pipek--Mezey Wannier Functions
Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method
Combining constrained density function theory (cDFT) with Marcus theory is an efficient and promising way to address charge transfer …
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Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method
Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory.
The spurious interaction of an electron with itself—self-interaction error—is one of the biggest problems in modern density-functional …
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Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory.
Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction
Density functional theory (DFT) is widely applied in calculations of molecules and materials. Yet, it suffers from a well-known …
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Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction