Electronic excitations: density-functional versus many-body Green's-function approaches
Electronic excitations lie at the origin of most of the commonly measured spectra. However,
the first-principles computation of excited states requires a larger effort than ground-state …
the first-principles computation of excited states requires a larger effort than ground-state …
Continuum variational and diffusion quantum Monte Carlo calculations
RJ Needs, MD Towler, ND Drummond… - Journal of Physics …, 2009 - iopscience.iop.org
This topical review describes the methodology of continuum variational and diffusion
quantum Monte Carlo calculations. These stochastic methods are based on many-body …
quantum Monte Carlo calculations. These stochastic methods are based on many-body …
Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: molecular properties from density functional theory orbital energies
Representative atomic and molecular systems, including various inorganic and organic
molecules with covalent and ionic bonds, have been studied by using density functional …
molecules with covalent and ionic bonds, have been studied by using density functional …
Quantum chemical description of absorption properties and excited‐state processes in photosynthetic systems
C König, J Neugebauer - ChemPhysChem, 2012 - Wiley Online Library
The theoretical description of the initial steps in photosynthesis has gained increasing
importance over the past few years. This is caused by more and more structural data …
importance over the past few years. This is caused by more and more structural data …
Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
Quantum Monte Carlo (QMC) is a stochastic method that has been particularly successful for
ground-state electronic structure calculations but mostly unexplored for the computation of …
ground-state electronic structure calculations but mostly unexplored for the computation of …
[HTML][HTML] Vertical valence ionization potential benchmarks from equation-of-motion coupled cluster theory and QTP functionals
The ionization potential (IP) of a molecule quantifies the energy required to remove an
electron from the system. As such, it is a fundamental quantity in the context of redox …
electron from the system. As such, it is a fundamental quantity in the context of redox …
Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory
We present a detailed study of different exchange-correlation (xc) functionals in describing
the dynamical properties of finite systems. For that purpose, we calculated the static …
the dynamical properties of finite systems. For that purpose, we calculated the static …
Quantum Monte Carlo calculations of energy gaps from first principles
We review the use of continuum quantum Monte Carlo (QMC) methods for the calculation of
energy gaps from first principles, and present a broad set of excited-state calculations …
energy gaps from first principles, and present a broad set of excited-state calculations …
Optimized Jastrow–Slater wave functions for ground and excited states: Application to the lowest states of ethene
F Schautz, C Filippi - The Journal of chemical physics, 2004 - pubs.aip.org
Quantum Monte Carlo QMC methods have been successfully employed over the last
decade to compute ground state electronic properties of large molecules and solids. 1 …
decade to compute ground state electronic properties of large molecules and solids. 1 …
Excitations in photoactive molecules from quantum Monte Carlo
F Schautz, F Buda, C Filippi - The Journal of chemical physics, 2004 - pubs.aip.org
Despite significant advances in electronic structure methods for the treatment of excited
states, attaining an accurate description of the photoinduced processes in photoactive …
states, attaining an accurate description of the photoinduced processes in photoactive …