Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules
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October 2007 |
Memory in Time-Dependent Density Functional Theory
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June 2002 |
Finite element method for solving Kohn–Sham equations based on self-adaptive tetrahedral mesh
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July 2008 |
Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores
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April 2011 |
Partition of unity finite element method for quantum mechanical materials calculations
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February 2017 |
Architecture of Qbox: A scalable first-principles molecular dynamics code
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January 2008 |
Daubechies wavelets as a basis set for density functional pseudopotential calculations
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July 2008 |
Finite-element approach to band-structure analysis
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May 1986 |
Local density-functional theory of frequency-dependent linear response
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December 1985 |
Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations
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March 2015 |
Error estimation and adaptive meshing in strongly nonlinear dynamic problems
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April 1999 |
Finite-element method for electronic structure
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March 1989 |
Adaptive Finite Element Approximations for Kohn--Sham Models
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January 2014 |
Multiphoton ionization and high-order harmonic generation of He, Ne, and Ar atoms in intense pulsed laser fields: Self-interaction-free time-dependent density-functional theoretical approach
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June 2001 |
Numerical analysis of finite dimensional approximations of Kohn–Sham models
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September 2011 |
Oscillator strength distribution of in the time-dependent density functional theory
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November 2009 |
Gaussian finite-element mixed-basis method for electronic structure calculations
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January 2005 |
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations
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December 2012 |
octopus: a tool for the application of time-dependent density functional theory
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September 2006 |
An h-adaptive finite element solver for the calculations of the electronic structures
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May 2012 |
Center of Mass and Relative Motion in Time Dependent Density Functional Theory
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April 1995 |
Efficacious Form for Model Pseudopotentials
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May 1982 |
Time-dependent quantum transport: An exact formulation based on TDDFT
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July 2004 |
Finite element approach for density functional theory calculations on locally-refined meshes
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May 2007 |
A Kohn–Sham equation solver based on hexahedral finite elements
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April 2012 |
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
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March 2009 |
Demonstration of initial-state dependence in time-dependent density-functional theory
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March 2001 |
DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations
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January 2020 |
The Magnus expansion and some of its applications
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January 2009 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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September 2010 |
Adaptive Finite Element Method for Solving the Exact Kohn−Sham Equation of Density Functional Theory
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March 2009 |
Real-space grid implementation of the projector augmented wave method
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January 2005 |
Large-Scale Electronic-Structure Calculations Based on the Adaptive Finite-Element Method
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November 1998 |
All-electron Kohn–Sham density functional theory on hierarchic finite element spaces
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October 2013 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Time-dependent Density Functional Results for the Dynamic Hyperpolarizability of
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April 1997 |
Higher-order adaptive finite-element methods for orbital-free density functional theory
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August 2012 |
Non-periodic finite-element formulation of Kohn–Sham density functional theory
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February 2010 |
Exponential Integrators for Large Systems of Differential Equations
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September 1998 |
Excitation Energies from Time-Dependent Density-Functional Theory
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February 1996 |
All-electron time-dependent density functional theory with finite elements: Time-propagation approach
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October 2011 |
Simulating molecular conductance using real-time density functional theory
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October 2006 |
Excitations in Time-Dependent Density-Functional Theory
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January 2003 |
Time-dependent density-functional theory in the projector augmented-wave method
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June 2008 |
Self-consistent-field calculations using Chebyshev-filtered subspace iteration
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November 2006 |
The SIESTA method for ab initio order- N materials simulation
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March 2002 |
Density-functional approach to nonlinear-response coefficients of solids
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June 1989 |
Finite-element methods in electronic-structure theory
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March 2001 |
Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach
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May 1999 |
Density-Functional Theory for Time-Dependent Systems
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March 1984 |
Time-dependent electron localization function
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January 2005 |
Higher-order adaptive finite-element methods for Kohn–Sham density functional theory
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November 2013 |
Effects of electron structure and multielectron dynamical response on strong-field multiphoton ionization of diatomic molecules with arbitrary orientation: An all-electron time-dependent density-functional-theory approach
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April 2009 |
Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration
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December 2006 |
Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations
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January 2017 |
A method for ab initio nonlinear electron-density evolution
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February 2001 |
All-electron density functional theory and time-dependent density functional theory with high-order finite elements
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January 2009 |
Ground State of the Electron Gas by a Stochastic Method
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August 1980 |
Wavelet-based linear-response time-dependent density-functional theory
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June 2012 |
Propagators for the time-dependent Kohn–Sham equations
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August 2004 |
Efficient adaptive integration of functions with sharp gradients and cusps in n-dimensional parallelepipeds: EFFICIENT INTEGRATION OF FUNCTIONS WITH SHARP GRADIENTS AND CUSPS
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June 2012 |
Intense few-cycle laser fields: Frontiers of nonlinear optics
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April 2000 |
Real-time adaptive finite element solution of time-dependent Kohn–Sham equation
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January 2015 |
Time-dependent quantum transport: A practical scheme using density functional theory
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July 2005 |
Time-dependent density-functional theory for strong-field multiphoton processes: Application to the study of the role of dynamical electron correlation in multiple high-order harmonic generation
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January 1998 |
On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals
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March 1950 |
Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization
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September 2014 |
On Magnus Integrators for Time-Dependent Schrödinger Equations
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January 2003 |
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
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dataset
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January 2019 |
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
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dataset
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January 2019 |
Time-Dependent Density Functional Theory (TDDFT) Study of the Excited Charge-Transfer State Formation of a Series of Aromatic Donor−Acceptor Systems
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December 2002 |
Ab initio simulations of sodium using time-dependent density-functional theory
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November 1992 |
Time-dependent local-density approximation in real time
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August 1996 |
All-electron density functional theory and time-dependent density functional theory with high-order finite elements
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text
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January 2009 |
Time-Dependent Partition-Free Approach in Resonant Tunneling Systems
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text
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January 2003 |