Generalized Gradient Approximation Made Simple
|
journal
|
October 1996 |
Benchmark study of the two-dimensional Hubbard model with auxiliary-field quantum Monte Carlo method
|
journal
|
August 2016 |
Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians
|
journal
|
June 2015 |
Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials
|
journal
|
April 2017 |
Electronic Structure
|
book
|
September 2020 |
Quantum Monte Carlo simulations of solids
|
journal
|
January 2001 |
Auxiliary field Monte-Carlo for quantum many-body ground states
|
journal
|
April 1986 |
Computation of Ground-State Properties in Molecular Systems: Back-Propagation with Auxiliary-Field Quantum Monte Carlo
|
journal
|
October 2017 |
Fixed‐node quantum Monte Carlo for molecules a) b)
|
journal
|
December 1982 |
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
|
journal
|
November 2017 |
Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory: Analytical calculation of energy derivatives
|
journal
|
September 2013 |
Some recent developments in auxiliary-field quantum Monte Carlo for real materials
|
journal
|
January 2021 |
Optimized norm-conserving Vanderbilt pseudopotentials
|
journal
|
August 2013 |
Improved hybrid functional for solids: The HSEsol functional
|
journal
|
January 2011 |
Stability conditions and nuclear rotations in the Hartree-Fock theory
|
journal
|
November 1960 |
The Compressibility of Media under Extreme Pressures
|
journal
|
September 1944 |
CODATA recommended values of the fundamental physical constants: 2014
|
journal
|
September 2016 |
Monte Carlo calculations of coupled boson-fermion systems. I
|
journal
|
October 1981 |
Phaseless auxiliary-field quantum Monte Carlo calculations with plane waves and pseudopotentials: Applications to atoms and molecules
|
journal
|
June 2007 |
On the distribution of points in a cube and the approximate evaluation of integrals
|
journal
|
January 1967 |
Stripe order in the underdoped region of the two-dimensional Hubbard model
|
journal
|
November 2017 |
Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
|
journal
|
December 2015 |
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
|
journal
|
June 2006 |
Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases
|
journal
|
September 2020 |
Density functional theory: Its origins, rise to prominence, and future
|
journal
|
August 2015 |
Quantum Monte Carlo Method using Phase-Free Random Walks with Slater Determinants
|
journal
|
April 2003 |
Pressure-induced diamond to -tin transition in bulk silicon: A quantum Monte Carlo study
|
journal
|
December 2009 |
Finite-size correction in many-body electronic structure calculations of magnetic systems
|
journal
|
October 2011 |
Calculation of Partition Functions
|
journal
|
July 1959 |
Constrained path Monte Carlo method for fermion ground states
|
journal
|
March 1997 |
Vibrational states of nuclei in the random phase approximation
|
journal
|
January 1961 |
Zur Quantentheorie der Molekeln
|
journal
|
January 1927 |
Perspective: Fifty years of density-functional theory in chemical physics
|
journal
|
May 2014 |
Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods
|
journal
|
September 2017 |
Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
|
journal
|
May 2018 |
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
|
journal
|
July 2013 |
Inhomogeneous Electron Gas
|
journal
|
November 1964 |
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
|
journal
|
April 2008 |
Mechanical and Thermal Properties of Certain Optical Crystalline Materials*
|
journal
|
January 1951 |
Mean-Value Point in the Brillouin Zone
|
journal
|
June 1973 |
Studies of NaCl-KCl Solid Solutions. I. Heats of Formation, Lattice Spacings, Densities, Schottky Defects and Mutual Solubilities 1,2
|
journal
|
January 1954 |
Ground State of the Electron Gas by a Stochastic Method
|
journal
|
August 1980 |
Simulation of Electrostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants
|
journal
|
October 1980 |
Simulation of Electrostatic Systems in Periodic Boundary Conditions. II. Equivalence of Boundary Conditions
|
journal
|
October 1980 |
Die Berechnung optischer und elektrostatischer Gitterpotentiale
|
journal
|
January 1921 |
Rationale for mixing exact exchange with density functional approximations
|
journal
|
December 1996 |
On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
|
journal
|
March 2019 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
|
journal
|
November 1994 |
Perspective on density functional theory
|
journal
|
April 2012 |