[HTML][HTML] Recent developments in the PySCF program package
P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …
principles simulations of molecules and solids as well as accelerates the development of …
PySCF: the Python‐based simulations of chemistry framework
Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic
structure platform designed from the ground up to emphasize code simplicity, so as to …
structure platform designed from the ground up to emphasize code simplicity, so as to …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
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 …
Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
block2 is an open source framework to implement and perform density matrix
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
Theory and simulation of the ultrafast double-bond isomerization of biological chromophores
Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …
the light-to-energy conversion and the initialization of photoresponsive biological functions …
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
We present numerical results for the equation of state of an infinite chain of hydrogen atoms.
A variety of modern many-body methods are employed, with exhaustive cross-checks and …
A variety of modern many-body methods are employed, with exhaustive cross-checks and …
[HTML][HTML] Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms
Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm
use two superficially different languages: an older language of the renormalization group …
use two superficially different languages: an older language of the renormalization group …
Quantum package 2.0: An open-source determinant-driven suite of programs
Y Garniron, T Applencourt, K Gasperich… - Journal of chemical …, 2019 - ACS Publications
Quantum chemistry is a discipline which relies heavily on very expensive numerical
computations. The scaling of correlated wave function methods lies, in their standard …
computations. The scaling of correlated wave function methods lies, in their standard …