Phonon screening and dissociation of excitons at finite temperatures from first principles
The properties of excitons, or correlated electron–hole pairs, are of paramount importance to
optoelectronic applications of materials. A central component of exciton physics is the …
optoelectronic applications of materials. A central component of exciton physics is the …
Computational Discovery of Intermolecular Singlet Fission Materials Using Many-Body Perturbation Theory
Intermolecular singlet fission (SF) is the conversion of a photogenerated singlet exciton into
two triplet excitons residing on different molecules. SF has the potential to enhance the …
two triplet excitons residing on different molecules. SF has the potential to enhance the …
Linear scaling approach for optical excitations using maximally localized Wannier functions
We present a theoretical method for calculating optical absorption spectra based on
maximally localized Wannier functions, which is suitable for large periodic systems. For this …
maximally localized Wannier functions, which is suitable for large periodic systems. For this …
and semiconductors for photovoltaic applications: Calculations based on density-functional theory and the Bethe-Salpeter equation
We conduct a comprehensive assessment of the electronic and optical properties, as well as
photovoltaic (PV) performance parameters, for low-cost, nontoxic Mg 2 Si and Ca 2 Si using …
photovoltaic (PV) performance parameters, for low-cost, nontoxic Mg 2 Si and Ca 2 Si using …
Polarizable Continuum Models and Green's Function GW Formalism: On the Dynamics of the Solvent Electrons
I Duchemin, D Amblard, X Blase - Journal of Chemical Theory and …, 2024 - ACS Publications
The many-body GW formalism, for the calculation of ionization potentials or electronic
affinities, relies on the frequency-dependent dielectric function built from the electronic …
affinities, relies on the frequency-dependent dielectric function built from the electronic …
All-Electron BSE@ GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems
Green's function theory has emerged as a powerful many-body approach not only in
condensed matter physics but also in quantum chemistry in recent years. We have …
condensed matter physics but also in quantum chemistry in recent years. We have …
First-principles computational methods for quantum defects in two-dimensional materials: A perspective
Quantum defects are atomic defects in materials that provide resources to construct quantum
information devices such as single-photon emitters and spin qubits. Recently, two …
information devices such as single-photon emitters and spin qubits. Recently, two …
[HTML][HTML] Excited states from GW/BSE and Hartree–Fock theory: Effects of polarizability and transition type on accuracy of excited state energies
DT Waide, CH Patterson - The Journal of Chemical Physics, 2024 - pubs.aip.org
GW and Bethe–Salpeter equation (BSE) methods are used to calculate energies of excited
states of organic molecules in the Quest-3 database [Loos et al., J. Chem. Theory Comput …
states of organic molecules in the Quest-3 database [Loos et al., J. Chem. Theory Comput …
All-electron $ BSE@ GW $ method with Numeric Atom-Centered Orbitals for Extended Systems
Green's function theory has emerged as a powerful many-body approach not only in
condensed matter physics but also in quantum chemistry in recent years. We have …
condensed matter physics but also in quantum chemistry in recent years. We have …
Energy-Specific Bethe-Salpeter Equation Implementation for Efficient Optical Spectrum Calculations
We present an energy-specific Bethe-Salpeter equation (BSE) implementation for efficient
core and valence optical spectrum calculations. In energy-specific BSE, high-lying excitation …
core and valence optical spectrum calculations. In energy-specific BSE, high-lying excitation …