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 …
The DIRAC code for relativistic molecular calculations
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
Two-Component GW Calculations: Cubic Scaling Implementation and Comparison of Vertex-Corrected and Partially Self-Consistent GW Variants
A Förster, E van Lenthe, E Spadetto… - Journal of chemical …, 2023 - ACS Publications
We report an all-electron, atomic orbital (AO)-based, two-component (2C) implementation of
the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the …
the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the …
4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
We report the implementation of effective quantum electrodynamics (QED) potentials for all-
electron four-component relativistic molecular calculations using the DIRAC code. The …
electron four-component relativistic molecular calculations using the DIRAC code. The …
Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra
ML Vidal, P Pokhilko, AI Krylov… - The journal of physical …, 2020 - ACS Publications
We present an extension of the equation-of-motion coupled-cluster singles and doubles
(EOM-CCSD) theory for computing X-ray L-edge spectra, both in the absorption (XAS) and …
(EOM-CCSD) theory for computing X-ray L-edge spectra, both in the absorption (XAS) and …
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two
simple yet computationally efficient and numerically accurate matrix-algebraic approaches …
simple yet computationally efficient and numerically accurate matrix-algebraic approaches …
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 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 …
Recent progress of astatine-211 in endoradiotherapy: Great advances from fundamental properties to targeted radiopharmaceuticals
F Li, Y Yang, J Liao, N Liu - Chinese Chemical Letters, 2022 - Elsevier
Abstract Astatine-211 (211 At, t 1/2= 7.21 h) emitting two α particles with energies of 5.87
and 7.45 MeV, can lead to a high linear energy transfer (LET= 98.84 keV/µm) and short …
and 7.45 MeV, can lead to a high linear energy transfer (LET= 98.84 keV/µm) and short …