The Chronus quantum software package
Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …
GNU General Public License v2) software infrastructure which targets the solution of …
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
Near-term quantum computers are expected to facilitate material and chemical research
through accurate molecular simulations. Several developments have already shown that …
through accurate molecular simulations. Several developments have already shown that …
Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer …
We present the development and implementation of relativistic coupled cluster linear
response theory (CC-LR), which allows the determination of molecular properties arising …
response theory (CC-LR), which allows the determination of molecular properties arising …
Relativistic Fully Self-Consistent GW for Molecules: Total Energies and Ionization Potentials
The fully self-consistent GW (sc GW) method with an iterative solution of the Dyson equation
provides a consistent approach for describing the ground and excited states without any …
provides a consistent approach for describing the ground and excited states without any …
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb (− Gaunt) Hamiltonian
We report an implementation of the core–valence separation approach to the four-
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
Relativistic real-time time-dependent equation-of-motion coupled-cluster
LN Koulias, DB Williams-Young… - Journal of chemical …, 2019 - ACS Publications
We present a relativistic time-dependent equation-of-motion coupled-cluster with single and
double excitations (TD-EOM-CCSD) formalism. Unlike other explicitly time-dependent …
double excitations (TD-EOM-CCSD) formalism. Unlike other explicitly time-dependent …
Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method
A first implementation of analytic gradients for spinor-based relativistic equation-of-motion
coupled-cluster singles and doubles method using an exact two-component Hamiltonian …
coupled-cluster singles and doubles method using an exact two-component Hamiltonian …
Relativistic semistochastic heat-bath configuration interaction
In this work we present the extension of semistochastic heat-bath configuration interaction
(SHCI) to work with any two-component and four-component Hamiltonian. The vertical …
(SHCI) to work with any two-component and four-component Hamiltonian. The vertical …