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Electronic structure basic theory and practical methods
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Virtual space level shifting and correlation energies
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A Chemist's Guide to Density Functional Theory
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Universal Fabrication of 2D Electron Systems in Functional Oxides
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Density‐Functional Approach to Atoms in Strong Laser Pulses
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Piezoelectricity in iii‐v compounds with a phenomenological analysis of the piezoelectric effect
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Construction of Bond‐Centered Wannier Functions for Silicon Valence Bands
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Semilocal density functionals and constraint satisfaction
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Hartree–Fock exchange energy of an inhomogeneous electron gas
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Density functionals for coulomb systems
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Quantum‐mechanical condensed matter simulations with CRYSTAL
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Low Complexity Algorithms for Electronic Structure Calculations
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Parallel Empirical Pseudopotential Electronic Structure Calculations for Million Atom Systems
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Green’s Functions in Quantum Physics
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Electronic Properties, Junctions, and Defects of Carbon Nanotubes
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A Full-Potential LMTO Method Based on Smooth Hankel Functions
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Handbook of the Band Structure of Elemental Solids
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Construction of An Accurate Self-interaction-corrected Correlation Energy Functional Based on An Electron Gas with A Gap
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Gilat-Raubenheimer Methods for k-Space Integration
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Density Functional Methods In Physics
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Density Functional Theory
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The LMTO Method: Muffin-Tin Orbitals and Electronic Structure
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Elektronentheorie der Metalle
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Electronic Structure and Optical Properties of Semiconductors
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Electron Correlations in Molecules and Solids
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Random-phase approximation and its applications in computational chemistry and materials science
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Convergence acceleration of iterative sequences. the case of scf iteration
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Linear scaling density functional calculations via the continuous fast multipole method
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An O(N) tight-binding study of carbon clusters up to C8640: the geometrical shape of the giant icosahedral fullerenes
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The Hartree-Fock method for atoms. A numerical approach
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Introduction to solid state physics
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The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
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Approximate formulation of the orthogonalized plane-wave method
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Dynamical theory of crystal lattices
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Classical electrodynamics
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Elementary excitations in solids
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Electron-ion pseudopotentials in metals
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Simple approach to the band-structure problem
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From Tamm to Shockley: An historical comment
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Methods of Molecular Quantum Mechanics
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Heterojunction band offset engineering
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Computer Simulation of Liquids
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Pseudopotential methods in condensed matter applications
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Density-functional theory of atoms and molecules
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Augmented plane wave method
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Progress in low temperature physics
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Structural phase transitions in Si and Ge under pressures up to 50 GPa
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Exact relations in the optimized effective potential method employing an arbitrary Exc[}ψiσ{]
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The use of electrical conductivity experiments to study the phase diagram of carbon
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Absence of neutrinos on a lattice
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Large scale electronic structure calculations using the Lanczos method
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The Electronic Structure and Properties of Solids
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Nature-Inspired Optimization Algorithms
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Methods of Brillouin Zone Integration
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Calculated Electronic Properties of Metals
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Mechanics of Deformable Bodies
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Ab initio molecular simulations with numeric atom-centered orbitals
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turboTDDFT – A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory
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A spectrum slicing method for the Kohn–Sham problem
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CALYPSO: A method for crystal structure prediction
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New developments in evolutionary structure prediction algorithm USPEX
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An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
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Recent developments in the ABINIT software package
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SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems
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The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
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DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations
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Assessment of self-consistent field convergence in spin-dependent relativistic calculations
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Phase transition in MgSiO3 perovskite in the earth's lower mantle
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Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations
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Recent developments in the theory of electric polarization in solids
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Maximally-localized Wannier functions for disordered systems: Application to amorphous silicon
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Quasiparticle Calculations in Solids
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Transferable tight-binding parameters for ferromagnetic and paramagnetic iron
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Berry Phases in Electronic Structure Theory
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The Phases of Quantum Chromodynamics
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Ab Initio Molecular Dynamics
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Principles of Condensed Matter Physics
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Fundamentals of Condensed Matter Physics
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Interacting Electrons: Theory and Computational Approaches
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Note on Exchange Phenomena in the Thomas Atom
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First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional
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Fragmentation Methods: A Route to Accurate Calculations on Large Systems
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Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
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The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement
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Electronic Properties of MoS 2 Nanoparticles
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Molecular Dynamics in Shape Space and Femtosecond Vibrational Spectroscopy of Metal Clusters
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Linear Scaling Density Functional Calculations with Gaussian Orbitals
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Emerging Photoluminescence in Monolayer MoS 2
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The Effect of Magnetisation on the Nature of Light Emitted by a Substance
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Conducting films of C60 and C70 by alkali-metal doping
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Helical microtubules of graphitic carbon
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First-Principles Simulations of Alloy Thermodynamics in Megabar Pressure Range
inferred← citeshttps://doi.org/10.1007/978-94-007-0919-5_6openalex-snapshot
Using Chebyshev-Filtered Subspace Iteration and Windowing Methods to Solve the Kohn-Sham Problem
inferred← citeshttps://doi.org/10.1007/978-94-007-2076-3_12openalex-snapshot
Finite Element Method in Density Functional Theory Electronic Structure Calculations
inferred← citeshttps://doi.org/10.1007/978-94-007-4246-8_7openalex-snapshot
Mechanical and Electrical Response Models of Carbon Nanotubes
inferred← citeshttps://doi.org/10.1007/978-94-007-5545-1_1openalex-snapshot
The Nature of Minerals and Rocks as Materials
inferred← citeshttps://doi.org/10.1007/978-94-007-6178-0_100944-1openalex-snapshot
Tight-Binding Simulations of Nanowires
inferred← citeshttps://doi.org/10.1007/978-94-017-9780-1openalex-snapshot
Encyclopedia of Nanotechnology
inferred← citeshttps://doi.org/10.1007/978-94-017-9780-1_100301openalex-snapshot
Electronic Structure Calculations
inferred← citeshttps://doi.org/10.1007/978-94-017-9780-1_100944openalex-snapshot
Tight-Binding Simulations of Nanowires
inferred← citeshttps://doi.org/10.1007/978-981-10-7901-6_8openalex-snapshot
A Density Functional Theory-Based Study of Electronic and Optical Properties of Anatase Titanium Dioxide
inferred← citeshttps://doi.org/10.1007/978-981-15-8625-5_22openalex-snapshot
Review Article on Density Functional Theory
inferred← citeshttps://doi.org/10.1007/978-981-99-0919-3_12openalex-snapshot
Appendix D: A Brief Explanation of DFT+U
inferred← citeshttps://doi.org/10.1007/978-981-99-0919-3_3openalex-snapshot
Sequence of Computational Procedure
inferred← citeshttps://doi.org/10.1007/978-981-99-0919-3_4openalex-snapshot
Determining Computational Conditions
inferred← citeshttps://doi.org/10.1007/978-981-99-0919-3_5openalex-snapshot
Points to Understand in Background Theories
inferred← citeshttps://doi.org/10.1007/978-981-99-0919-3_6openalex-snapshot
Toward Practical Applications
inferred← citeshttps://doi.org/10.1007/978-981-99-2524-7_3openalex-snapshot
Modelling Methods for Flow Batteries
inferred← citeshttps://doi.org/10.1007/s00205-018-1256-yopenalex-snapshot
Thermodynamic Limit of Crystal Defects with Finite Temperature Tight Binding
inferred← citeshttps://doi.org/10.1007/s00211-014-0605-5openalex-snapshot
Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
inferred← citeshttps://doi.org/10.1007/s00214-011-1078-6openalex-snapshot
Nanoparticle morphology and aspect ratio effects in Ag/PVDF nanocomposites
inferred← citeshttps://doi.org/10.1007/s00214-012-1289-5openalex-snapshot
Time-dependent density functional theory study of charge transfer in collisions
inferred← citeshttps://doi.org/10.1007/s00214-013-1402-4openalex-snapshot
Modeling continuous changes in substituent electronegativity and chemical hardness using fictitious nuclear potentials
inferred← citeshttps://doi.org/10.1007/s00214-018-2234-zopenalex-snapshot
Structural and energetic properties of tautomeric forms of phosphonyl thioamides
inferred← citeshttps://doi.org/10.1007/s00214-020-2578-zopenalex-snapshot
Electron nuclear dynamics with plane wave basis sets: complete theory and formalism
inferred← citeshttps://doi.org/10.1007/s00339-013-8034-3openalex-snapshot
Atomistic approach for simulating plasmons in nanostructures
inferred← citeshttps://doi.org/10.1007/s00339-014-8235-4openalex-snapshot
Size-dependent electronic and optical properties of an exciton in CdSe/CdS/CdSe/CdS multilayer spherical quantum dot
inferred← citeshttps://doi.org/10.1007/s00501-014-0287-4openalex-snapshot
Ab initio Calculations as a Tool for Predicting Materials Properties
inferred← citeshttps://doi.org/10.1007/s00791-017-0287-5openalex-snapshot
Fast multipole preconditioners for sparse matrices arising from elliptic equations
inferred← citeshttps://doi.org/10.1007/s00894-015-2582-8openalex-snapshot
First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications
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