Noisy intermediate-scale quantum algorithms
A universal fault-tolerant quantum computer that can efficiently solve problems such as
integer factorization and unstructured database search requires millions of qubits with low …
integer factorization and unstructured database search requires millions of qubits with low …
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …
computers to understand and solve complex chemical problems. As the hardware and …
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
Quantum-mechanical methods are used for understanding molecular interactions
throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster …
throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster …
Reducing qubit requirements while maintaining numerical precision for the variational quantum eigensolver: A basis-set-free approach
We present a basis-set-free approach to the variational quantum eigensolver using an
adaptive representation of the spatial part of molecular wave functions. Our approach …
adaptive representation of the spatial part of molecular wave functions. Our approach …
Many-body quantum chemistry on massively parallel computers
The deployment of many-body quantum chemistry methods onto massively parallel high-
performance computing (HPC) platforms is reviewed. The particular focus is on highly …
performance computing (HPC) platforms is reviewed. The particular focus is on highly …
[HTML][HTML] Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller–Plesset energy
An efficient representation of molecular correlated wave functions is proposed, which
features regularization of the Coulomb electron–electron singularities via the F12-style …
features regularization of the Coulomb electron–electron singularities via the F12-style …
A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron …
A novel implementation of the coupled-cluster singles and doubles (CCSD) approach is
presented that is specifically tailored for the treatment of large symmetric systems. It fully …
presented that is specifically tailored for the treatment of large symmetric systems. It fully …
The advent of fully variational quantum eigensolvers using a hybrid multiresolution approach
In electronic structure theory, variational computing offers a valuable paradigm for the
approximation of electronic ground states. However, for historical reasons, this principle is …
approximation of electronic ground states. However, for historical reasons, this principle is …
Direct determination of optimal real-space orbitals for correlated electronic structure of molecules
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are
optimal for the evaluation of the energy of arbitrary (correlated) states of atoms and …
optimal for the evaluation of the energy of arbitrary (correlated) states of atoms and …
Reduction of Hartree–Fock wavefunctions to Kohn–Sham effective potentials using multiresolution analysis
JB Stückrath, FA Bischoff - Journal of Chemical Theory and …, 2021 - ACS Publications
We present a highly accurate numerical implementation for computing the Kohn–Sham
effective potentials for molecules based on a Hartree–Fock wavefunction and density …
effective potentials for molecules based on a Hartree–Fock wavefunction and density …