The ITensor software library for tensor network calculations
ITensor is a system for programming tensor network calculations with an interface modeled
on tensor diagram notation, which allows users to focus on the connectivity of a tensor …
on tensor diagram notation, which allows users to focus on the connectivity of a tensor …
The chromium dimer: closing a chapter of quantum chemistry
The complex electronic structure and unusual potential energy curve of the chromium dimer
have fascinated scientists for decades, with agreement between theory and experiment so …
have fascinated scientists for decades, with agreement between theory and experiment so …
New density matrix renormalization group approaches for strongly correlated systems coupled with large environments
Y Xu, Y Cheng, Y Song, H Ma - Journal of Chemical Theory and …, 2023 - ACS Publications
Thanks to the high compression of the matrix product state (MPS) form of the wave function
and the efficient site-by-site iterative swee** optimization algorithm, the density matrix …
and the efficient site-by-site iterative swee** optimization algorithm, the density matrix …
Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers
An accurate assessment of how quantum computers can be used for chemical simulation,
especially their potential computational advantages, provides important context on how to …
especially their potential computational advantages, provides important context on how to …
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 …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
Initial state preparation for quantum chemistry on quantum computers
Quantum algorithms for ground-state energy estimation of chemical systems require a high-
quality initial state. However, initial state preparation is commonly either neglected entirely …
quality initial state. However, initial state preparation is commonly either neglected entirely …
Is there evidence for exponential quantum advantage in quantum chemistry?
The idea to use quantum mechanical devices to simulate other quantum systems is
commonly ascribed to Feynman. Since the original suggestion, concrete proposals have …
commonly ascribed to Feynman. Since the original suggestion, concrete proposals have …
Variational lang–firsov approach plus møller–plesset perturbation theory with applications to ab initio polariton chemistry
We apply the Lang–Firsov (LF) transformation to electron–boson coupled Hamiltonians and
variationally optimize the transformation parameters and molecular orbital coefficients to …
variationally optimize the transformation parameters and molecular orbital coefficients to …
Simulating models of challenging correlated molecules and materials on the Sycamore quantum processor
Simulating complex molecules and materials is an anticipated application of quantum
devices. With the emergence of hardware designed to target strong quantum advantage in …
devices. With the emergence of hardware designed to target strong quantum advantage in …