Equation-of-Motion Coupled-Cluster Cumulant Green's Function for Excited States and X-Ray Spectra
Green's function methods provide a robust, general framework within many-body theory for
treating electron correlation in both excited states and x-ray spectra. Conventional methods …
treating electron correlation in both excited states and x-ray spectra. Conventional methods …
Real-Time Equation-of-Motion CCSD Cumulant Green's Function
Many-body excitations in X-ray photoemission spectra have been difficult to simulate from
first principles. We have recently developed a cumulant-based one-electron Green's function …
first principles. We have recently developed a cumulant-based one-electron Green's function …
Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC (2) models
The CC2 and ADC (2) wave function models and their spin-component scaled modifications
are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs) …
are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs) …
Exploring the statically screened correction to the self-energy: Charged excitations and total energies of finite systems
Electron correlation in finite and extended systems is often described in an effective single-
particle framework within the GW approximation. Here, we use the statically screened …
particle framework within the GW approximation. Here, we use the statically screened …
Capturing many-body correlation effects with quantum and classical computing
Theoretical descriptions of excited states of molecular systems in high-energy regimes are
crucial for supporting and driving many experimental efforts at light source facilities …
crucial for supporting and driving many experimental efforts at light source facilities …
[HTML][HTML] Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials
and spectral functions of molecular systems in a wide range of energy scales ranging from …
and spectral functions of molecular systems in a wide range of energy scales ranging from …
[HTML][HTML] Electronic structure simulations in the cloud computing environment
The transformative impact of modern computational paradigms and technologies, such as
high-performance computing (HPC), quantum computing, and cloud computing, has opened …
high-performance computing (HPC), quantum computing, and cloud computing, has opened …
Constructing “full-Frequency” spectra via moment constraints for coupled cluster Green's functions
We propose an approach to build “full-frequency” quasiparticle spectra from conservation of
a set of static expectation values. These expectation values define the moments of the …
a set of static expectation values. These expectation values define the moments of the …
TAMM: Tensor algebra for many-body methods
Tensor algebra operations such as contractions in computational chemistry consume a
significant fraction of the computing time on largescale computing platforms. The …
significant fraction of the computing time on largescale computing platforms. The …
Coupled cluster Green's function: Past, present, and future
Coupled cluster Green's function (CCGF) approach has drawn much attention in recent
years for targeting the molecular and material electronic structure problems from a many …
years for targeting the molecular and material electronic structure problems from a many …