The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …
an innovative new method in quantum chemistry relying on a theoretical framework very …
QUESTDB: A database of highly accurate excitation energies for the electronic structure community
We describe our efforts of the past few years to create a large set of more than 500 highly
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …
A mountaineering strategy to excited states: Highly accurate reference energies and benchmarks
Striving to define very accurate vertical transition energies, we perform both high-level
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic
structure calculations. It supports calculations of metallic and insulating solids, molecules …
structure calculations. It supports calculations of metallic and insulating solids, molecules …
A mountaineering strategy to excited states: Highly accurate energies and benchmarks for medium sized molecules
Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
A multireference quantum Krylov algorithm for strongly correlated electrons
We introduce a multireference selected quantum Krylov (MRSQK) algorithm suitable for
quantum simulation of many-body problems. MRSQK is a low-cost alternative to the …
quantum simulation of many-body problems. MRSQK is a low-cost alternative to the …
The quest for highly accurate excitation energies: A computational perspective
We provide an overview of the successive steps that made it possible to obtain increasingly
accurate excitation energies with computational chemistry tools, eventually leading to …
accurate excitation energies with computational chemistry tools, eventually leading to …
Reference energies for double excitations
Excited states exhibiting double-excitation character are notoriously difficult to model using
conventional single-reference methods, such as adiabatic time-dependent density functional …
conventional single-reference methods, such as adiabatic time-dependent density functional …
Modern approaches to exact diagonalization and selected configuration interaction with the adaptive sampling CI method
Recent advances in selected configuration interaction methods have made them competitive
with the most accurate techniques available and, hence, creating an increasingly powerful …
with the most accurate techniques available and, hence, creating an increasingly powerful …
CASSCF with extremely large active spaces using the adaptive sampling configuration interaction method
The complete active space self-consistent field (CASSCF) method is the principal approach
employed for studying strongly correlated systems. However, exact CASSCF can only be …
employed for studying strongly correlated systems. However, exact CASSCF can only be …