Performance of a one-parameter correlation factor for transcorrelation: Study on a series of second row atomic and molecular systems

A new form of transcorrelated Hamiltonian inspired by range-separated DFT

(2021) Emmanuel Giner   JOURNAL OF CHEMICAL PHYSICS

Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets

(2021) Kai Guther et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters

(2021) Werner Dobrautz et al.   Journal of Chemical Theory and Computation

Transcorrelated coupled cluster methods

(2021) Thomas Schraivogel et al.   JOURNAL OF CHEMICAL PHYSICS

The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

(2020) Alberto Baiardi et al.   JOURNAL OF CHEMICAL PHYSICS

NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods

(2020) Kai Guther et al.   JOURNAL OF CHEMICAL PHYSICS

The FCIQMC Tailored Distinguishable Cluster Approach

(2020) Eugenio Vitale et al.   Journal of Chemical Theory and Computation

Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method

(2020) Yuan Yao et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

(2019) Yann Garniron et al.   Journal of Chemical Theory and Computation

Similarity transformation of the electronic Schrödinger equation via Jastrow factorization

(2019) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach

(2019) Werner Dobrautz et al.   JOURNAL OF CHEMICAL PHYSICS

Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo

(2019) Khaldoon Ghanem et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated local coupled-cluster methods using pair natural orbitals

(2018) Qianli Ma et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Perspective: Explicitly correlated electronic structure theory for complex systems

(2017) Andreas Grüneis et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule

(2016) Michel Caffarel et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated wave functions: summary and perspective

(2012) Seiichiro Ten-no   THEORETICAL CHEMISTRY ACCOUNTS

Explicitly Correlated R12/F12 Methods for Electronic Structure

(2011) Liguo Kong et al.   CHEMICAL REVIEWS

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods

(2011) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated electronic structure theory from R12/F12 ansätze

(2011) Seiichiro Ten-no et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials

(2010) George H. Booth 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