Molecular Electronic-Structure Theory
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August 2000 |
On the eigenfunctions of many-particle systems in quantum mechanics
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January 1957 |
Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials
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January 2004 |
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
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October 2008 |
C RYSTAL14 : A program for the ab initio investigation of crystalline solids
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March 2014 |
Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program
- Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M.
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
https://doi.org/10.1002/wcms.93
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October 2011 |
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
- Lippert, Gerald; Hutter, Jürg; Parrinello, Michele
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 103, Issue 2
https://doi.org/10.1007/s002140050523
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December 1999 |
Localizability of dynamic electron correlation
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September 1983 |
Potential-energy functions of diatomic molecules of the noble gases I. Like nuclear species
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October 1992 |
Ab initio molecular simulations with numeric atom-centered orbitals
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November 2009 |
The method of increments—a wavefunction-based ab initio correlation method for solids
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May 2006 |
Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set
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August 2011 |
Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach
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September 2012 |
Towards an exact description of electronic wavefunctions in real solids
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December 2012 |
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
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May 2021 |
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
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February 2020 |
All-electron ab-initio molecular dynamics
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January 2000 |
Cryscor: a program for the post-Hartree–Fock treatment of periodic systems
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January 2012 |
The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basis
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November 2002 |
An efficient orbital transformation method for electronic structure calculations
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March 2003 |
Determination of the interaction potential of the ground electronic state of Ne2 by high-resolution vacuum ultraviolet laser spectroscopy
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May 2003 |
Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree–Fock and density functional theory
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August 2004 |
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
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August 2005 |
Daubechies wavelets as a basis set for density functional pseudopotential calculations
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July 2008 |
Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set
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January 2009 |
Making the random phase approximation to electronic correlation accurate
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October 2009 |
Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets
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April 2010 |
Vacuum ultraviolet laser spectroscopy. V. Rovibronic spectra of Ar 2 and constants of the ground and excited states
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October 1988 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
Rates of convergence of the partial‐wave expansions of atomic correlation energies
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March 1992 |
Erratum: Rates of convergence of the partial‐wave expansions of atomic correlation energies [J. Chem. Phys. 96 , 4484 (1992)]
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December 1992 |
Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models
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June 2012 |
A linear scaling method for Hartree–Fock exchange calculations of large molecules
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November 1996 |
Basis-set convergence of correlated calculations on water
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June 1997 |
An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo
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October 2012 |
Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
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August 2013 |
Electron correlation in solids via density embedding theory
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August 2014 |
Towards numerically accurate many-body perturbation theory: Short-range correlation effects
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October 2014 |
Communication: Improved pair approximations in local coupled-cluster methods
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March 2015 |
A projection-free method for representing plane-wave DFT results in an atom-centered basis
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September 2015 |
The SIESTA method for ab initio order- N materials simulation
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March 2002 |
exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
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August 2014 |
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
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October 1994 |
Measurements of Lattice Constant, Thermal Expansion, and Isothermal Compressibility of Neon Single Crystals
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October 1967 |
Isotope Effects in the Lattice Constant and Thermal Expansion of and Single Crystals
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September 1968 |
Finite Elastic Strain of Cubic Crystals
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June 1947 |
Lattice dynamics of solid neon at 6.5 and 23.7 K
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February 1975 |
Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon
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September 1986 |
Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method
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June 2000 |
Fusion of the LAPW and LMTO methods: The augmented plane wave plus muffin-tin orbital method
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March 2010 |
Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry
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October 2010 |
Convergence of the Møller-Plesset perturbation series for the fcc lattices of neon and argon
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November 2010 |
Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems
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July 2012 |
Spectral functions of strongly correlated extended systems via an exact quantum embedding
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journal
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April 2015 |
Automated construction of maximally localized Wannier functions: Optimized projection functions method
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October 2015 |
Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory
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January 2016 |
Many-Body Quantum Chemistry for the Electron Gas: Convergent Perturbative Theories
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May 2013 |
Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians
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June 2015 |
Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids: Application to the Schottky Defect in MgO
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August 2015 |
Linear scaling electronic structure methods
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July 1999 |
Multiresolution analysis of electronic structure: semicardinal and wavelet bases
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January 1999 |
Electronic structure calculations with dynamical mean-field theory
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August 2006 |
Linear scaling electronic structure methods in chemistry and physics
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July 2003 |
Achieving Linear Scaling for the Electronic Quantum Coulomb Problem
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January 1996 |
Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method
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text
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January 2013 |
Linear methods in band theory
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October 1975 |
Projector augmented-wave method
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December 1994 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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journal
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January 1999 |
An efficient orbital transformation method for electronic structure calculations
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text
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January 2003 |
Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method
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journal
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November 2013 |
Second-order moller-plesset perturbation theory in the condensed phase: an efficient and massively parallel gaussian and plane waves approach
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text
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January 2012 |
Daubechies wavelets as a basis set for density functional pseudopotential calculations
|
text
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January 2008 |
Investigation of the Full Configuration Interaction Quantum Monte Carlo Method Using Homogeneous Electron Gas Models
|
text
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January 2012 |
An explicitly correlated approach to basis set incompleteness in Full Configuration Interaction Quantum Monte Carlo
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text
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January 2012 |
Spectral functions of strongly correlated extended systems via an exact quantum embedding
|
text
|
January 2013 |
Electron correlation in solids via density embedding theory
|
text
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January 2014 |
Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory
|
text
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January 2015 |
Automated construction of maximally localized Wannier functions: Optimized projection functions method
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text
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January 2015 |
Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory
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journal
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November 2012 |