A perspective on the localizability of Hartree–Fock orbitals
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November 2013 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Assessing weak hydrogen binding on Ca + centers: An accurate many-body study with large basis sets
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October 2011 |
Maximally localized Wannier functions: Theory and applications
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October 2012 |
Effect of electron correlation on the electronic structure and spin-lattice coupling of high- cuprates: Quantum Monte Carlo calculations
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September 2014 |
Quantum Monte Carlo simulations of solids
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January 2001 |
Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II
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June 2013 |
Transition metal oxides using quantum Monte Carlo
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July 2007 |
Spin and Charge Order in the Doped Hubbard Model: Long-Wavelength Collective Modes
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March 2010 |
Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg
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May 2005 |
Thermal equation of state of cubic boron nitride: Implications for a high-temperature pressure scale
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June 2007 |
Nonlocal pseudopotentials and diffusion Monte Carlo
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September 1991 |
Quantum Monte Carlo applied to solids
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December 2013 |
Energy-consistent pseudopotentials for quantum Monte Carlo calculations
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journal
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June 2007 |
Lattice constants from semilocal density functionals with zero-point phonon correction
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journal
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January 2012 |
Erratum: Tests of a ladder of density functionals for bulk solids and surfaces [Phys. Rev. B 69 , 075102 (2004)]
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December 2008 |
Improved hybrid functional for solids: The HSEsol functional
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January 2011 |
The Compressibility of Media under Extreme Pressures
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September 1944 |
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
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August 2014 |
Density matrix formulation for quantum renormalization groups
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November 1992 |
The density matrix renormalization group for ab initio quantum chemistry
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September 2014 |
Phaseless auxiliary-field quantum Monte Carlo calculations with plane waves and pseudopotentials: Applications to atoms and molecules
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journal
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June 2007 |
Tests of a ladder of density functionals for bulk solids and surfaces
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journal
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February 2004 |
Nobel Lecture: Electronic structure of matter—wave functions and density functionals
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journal
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October 1999 |
Measurement of Spin-Wave Dispersion in NiO by Inelastic Neutron Scattering and Its Relation to Magnetic Properties
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journal
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November 1972 |
Phase transformation in Si from semiconducting diamond to metallic phase in QMC and DFT under hydrostatic and anisotropic stress
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journal
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July 2010 |
Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations
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May 2010 |
A Note on the Quantum‐Mechanical Perturbation Theory
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November 1951 |
Frozen-Orbital and Downfolding Calculations with Auxiliary-Field Quantum Monte Carlo
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journal
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October 2013 |
Ultrahard nanotwinned cubic boron nitride
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journal
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January 2013 |
Bond breaking with auxiliary-field quantum Monte Carlo
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journal
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October 2007 |
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
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journal
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June 2006 |
Excited state calculations in solids by auxiliary-field quantum Monte Carlo
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journal
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September 2013 |
Experimental and theoretical equation of state of cubic boron nitride
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journal
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January 1989 |
Analysis of the Exchange Parameters and Magnetic Properties of NiO
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journal
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June 1973 |
Quantum Monte Carlo Method using Phase-Free Random Walks with Slater Determinants
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journal
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April 2003 |
Pressure-induced diamond to -tin transition in bulk silicon: A quantum Monte Carlo study
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journal
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December 2009 |
Finite-size correction in many-body electronic structure calculations of magnetic systems
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journal
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October 2011 |
Special points for Brillouin-zone integrations
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journal
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June 1976 |
Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods
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journal
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September 2011 |
An auxiliary-field quantum Monte Carlo study of the chromium dimer
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journal
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February 2015 |
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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journal
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April 2008 |
Equation of state of cubic boron nitride at high pressures and temperatures
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journal
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June 2007 |
Applications of quantum Monte Carlo methods in condensed systems
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journal
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January 2011 |
Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics
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journal
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August 2014 |
Towards an exact description of electronic wavefunctions in real solids
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journal
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December 2012 |
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
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journal
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June 2001 |
Equation of state of wurtzitic boron nitride to 66 GPa
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journal
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April 1998 |
LDA energy bands, low-energy hamiltonians, t′, t″, t⊥ (k), and J⊥
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journal
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December 1995 |
Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set
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journal
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August 2011 |
Transition Metal Oxides Using Quantum Monte Carlo
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journal
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November 2007 |
A perspective on the localizability of Hartree–Fock orbitals
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book
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November 2013 |
Bond breaking with auxiliary-field quantum Monte Carlo
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text
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January 2007 |
Finite-size correction in many-body electronic structure calculations
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text
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January 2007 |
Phase transformation in Si from semiconducting diamond to metallic beta-Sn phase in QMC and DFT under hydrostatic and anisotropic stress
|
text
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January 2010 |
Ab-initio calculations for the beta-tin diamond transition in Silicon: comparing theories with experiments
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text
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January 2010 |
Exchange interactions and magnetic phases of transition metal oxides: benchmarking advanced ab initio methods
|
text
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January 2011 |
Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets
|
text
|
January 2011 |
Finite-size correction in many-body electronic structure calculations of magnetic systems
|
text
|
January 2011 |
Maximally localized Wannier functions: Theory and applications
|
text
|
January 2011 |
Frozen-orbital and downfolding calculations with auxiliary-field quantum Monte Carlo
|
text
|
January 2013 |
The density matrix renormalization group for ab initio quantum chemistry
|
text
|
January 2014 |
Quantum Monte Carlo method using phase-free random walks with Slater determinants
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text
|
January 2002 |
Phaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules
|
text
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January 2007 |
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
|
text
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January 2006 |