Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide

Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

(2018) Mario Motta et al.   JOURNAL OF CHEMICAL PHYSICS

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

(2018) Jeongnim Kim et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method

(2018) Mario Motta et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Gaussian and plane-wave mixed density fitting for periodic systems

(2017) Qiming Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids

(2017) James McClain et al.   Journal of Chemical Theory and Computation

Computation of Ground-State Properties in Molecular Systems: Back-Propagation with Auxiliary-Field Quantum Monte Carlo

(2017) Mario Motta et al.   Journal of Chemical Theory and Computation

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Stripe order in the underdoped region of the two-dimensional Hubbard model

(2017) Bo-Xiao Zheng et al.   SCIENCE

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2017) Mario Motta et al.   Physical Review X

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

(2017) Hyeondeok Shin et al.   PHYSICAL REVIEW MATERIALS

Discovering correlated fermions using quantum Monte Carlo

(2016) Lucas K Wagner et al.   REPORTS ON PROGRESS IN PHYSICS

Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems

(2015) Sam Azadi et al.   JOURNAL OF CHEMICAL PHYSICS

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

(2015) Chandrima Mitra et al.   JOURNAL OF CHEMICAL PHYSICS

From quantum matter to high-temperature superconductivity in copper oxides

(2015) B. Keimer et al.   NATURE

Electronic structure of NiO: Antiferromagnetic transition and photoelectron spectra in the ordered phase

(2015) R. Eder   PHYSICAL REVIEW B

Phase stability and properties of manganese oxide polymorphs: Assessment and insights from diffusion Monte Carlo

(2015) Joshua A. Schiller et al.   PHYSICAL REVIEW B

Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians

(2015) Fengjie Ma et al.   PHYSICAL REVIEW LETTERS

Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms

(2015) J. P. F. LeBlanc et al.   Physical Review X

Imaginary time correlations and the phaseless auxiliary field quantum Monte Carlo

(2014) M. Motta et al.   JOURNAL OF CHEMICAL PHYSICS

Frozen-Orbital and Downfolding Calculations with Auxiliary-Field Quantum Monte Carlo

(2013) Wirawan Purwanto et al.   Journal of Chemical Theory and Computation

Excited state calculations in solids by auxiliary-field quantum Monte Carlo

(2013) Fengjie Ma et al.   NEW JOURNAL OF PHYSICS

Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas

(2013) G. G. Spink et al.   PHYSICAL REVIEW B

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets

(2011) Wirawan Purwanto et al.   JOURNAL OF CHEMICAL PHYSICS

Finite-size correction in many-body electronic structure calculations of magnetic systems

(2011) Fengjie Ma et al.   PHYSICAL REVIEW B

Direct probe of Mott-Hubbard to charge-transfer insulator transition and electronic structure evolution in transition-metal systems

(2011) P. Olalde-Velasco et al.   PHYSICAL REVIEW B

Heavy Fermions and Quantum Phase Transitions

(2010) Q. Si et al.   SCIENCE

Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: Potential energy curves of low-lying C2 singlet states

(2009) Wirawan Purwanto et al.   JOURNAL OF CHEMICAL PHYSICS

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space

(2009) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Calculation of properties of crystalline lithium hydride using correlated wave function theory

(2009) S. J. Nolan et al.   PHYSICAL REVIEW B

Pressure-induced diamond toβ-tin transition in bulk silicon: A quantum Monte Carlo study

(2009) Wirawan Purwanto et al.   PHYSICAL REVIEW B

High-precision calculation of Hartree-Fock energy of crystals

(2008) M. J. Gillan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum magnetism and criticality

(2008) Subir Sachdev   Nature Physics

GW approximation withLSDA+Umethod and applications to NiO, MnO, andV2O3

(2008) S. Kobayashi et al.   PHYSICAL REVIEW B

Finite-size errors in continuum quantum Monte Carlo calculations

(2008) N. D. Drummond et al.   PHYSICAL REVIEW B

Finite-Size Correction in Many-Body Electronic Structure Calculations

(2008) Hendra Kwee et al.   PHYSICAL REVIEW LETTERS

Challenges in Modeling Materials Properties Without Experimental Input

(2008) E. A. Carter   SCIENCE