Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

Comparative analysis of models for theα−γphase transition in cerium: A DFT+DMFT study using Wannier orbitals

(2015) Bernard Amadon et al.   PHYSICAL REVIEW B

Thermodynamics of theα−γtransition in cerium studied by an LDA + Gutzwiller method

(2015) Ming-Feng Tian et al.   PHYSICAL REVIEW B

Electronic origin of the volume collapse in cerium

(2015) N. Devaux et al.   PHYSICAL REVIEW B

Distinct Metallization and Atomization Transitions in Dense Liquid Hydrogen

(2015) Guglielmo Mazzola et al.   PHYSICAL REVIEW LETTERS

Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties

(2014) Ye Luo et al.   JOURNAL OF CHEMICAL PHYSICS

Electron correlation in solids via density embedding theory

(2014) Ireneusz W. Bulik et al.   JOURNAL OF CHEMICAL PHYSICS

Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries

(2014) Qiming Sun et al.   Journal of Chemical Theory and Computation

Quantum Monte Carlo Study of the Protonated Water Dimer

(2014) Mario Dagrada et al.   Journal of Chemical Theory and Computation

Density matrix embedding from broken symmetry lattice mean fields

(2014) Ireneusz W. Bulik et al.   PHYSICAL REVIEW B

Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation

(2014) Guglielmo Mazzola et al.   Nature Communications

A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions

(2013) Aaron C. West et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

(2013) Andrea Zen et al.   Journal of Chemical Theory and Computation

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory

(2013) Gerald Knizia et al.   Journal of Chemical Theory and Computation

Impropers-wave symmetry of the electronic pairing in iron-based superconductors by first-principles calculations

(2013) M. Casula et al.   PHYSICAL REVIEW B

γ−αIsostructural Transition in Cerium

(2013) Nicola Lanatà et al.   PHYSICAL REVIEW LETTERS

Approaching chemical accuracy with quantum Monte Carlo

(2012) F. R. Petruzielo et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

(2012) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne

(2012) Emanuele Coccia et al.   Journal of Chemical Theory and Computation

Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene

(2012) Matteo Barborini et al.   Journal of Chemical Theory and Computation

Framework for constructing generic Jastrow correlation factors

(2012) P. López Ríos et al.   PHYSICAL REVIEW E

Density-Functional Theory forf-Electron Systems: Theα−γPhase Transition in Cerium

(2012) Marco Casadei et al.   PHYSICAL REVIEW LETTERS

Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory

(2012) Gerald Knizia et al.   PHYSICAL REVIEW LETTERS

Basis set construction for molecular electronic structure theory: Natural orbital and Gauss–Slater basis for smooth pseudopotentials

(2011) F. R. Petruzielo et al.   JOURNAL OF CHEMICAL PHYSICS

Construction and performance of fully numerical optimum atomic basis sets

(2011) Björn Lange et al.   PHYSICAL REVIEW B

Ab initiocalculations for theβ-tin diamond transition in silicon: Comparing theories with experiments

(2011) Sandro Sorella et al.   PHYSICAL REVIEW B

Fate of the Resonating Valence Bond in Graphene

(2011) Mariapia Marchi et al.   PHYSICAL REVIEW LETTERS

Diffusionlessγ⇄αPhase Transition in Polycrystalline and Single-Crystal Cerium

(2011) F. Decremps et al.   PHYSICAL REVIEW LETTERS

Intrinsic minimal atomic basis representation of molecular electronic wavefunctions

(2010) Dimitri N. Laikov   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Compact and flexible basis functions for quantum Monte Carlo calculations

(2010) F. R. Petruzielo et al.   JOURNAL OF CHEMICAL PHYSICS

Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited

(2010) Michele Casula et al.   JOURNAL OF CHEMICAL PHYSICS

Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations

(2010) M. A. Morales et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

Resonating valence bond wave function with molecular orbitals: Application to first-row molecules

(2009) Mariapia Marchi et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Full optimization of Jastrow–Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules

(2008) Julien Toulouse et al.   JOURNAL OF CHEMICAL PHYSICS

Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach

(2008) Fabio Sterpone et al.   Journal of Chemical Theory and Computation

Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods

(2008) M. Bajdich et al.   PHYSICAL REVIEW B

Stable Liquid Hydrogen at High Pressure by a NovelAb InitioMolecular-Dynamics Calculation

(2008) Claudio Attaccalite et al.   PHYSICAL REVIEW LETTERS