[HTML][HTML] Pushing the limits of the periodic table—A review on atomic relativistic electronic structure theory and calculations for the superheavy elements
We review the progress in atomic structure theory with a focus on superheavy elements and
their predicted ground state configurations important for an element's placement in the …
their predicted ground state configurations important for an element's placement in the …
Perspective on Coupled-cluster Theory. The evolution toward simplicity in quantum chemistry
RJ Bartlett - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Coupled-cluster theory has revolutionized quantum chemistry. It has provided the framework
to effectively solve the problem of electron correlation, the main focus of the field for over 60 …
to effectively solve the problem of electron correlation, the main focus of the field for over 60 …
Quantum simulation of molecular response properties in the NISQ Era
Accurate modeling of the response of molecular systems to an external electromagnetic field
is challenging on classical computers, especially in the regime of strong electronic …
is challenging on classical computers, especially in the regime of strong electronic …
Relativistic orbital-optimized density functional theory for accurate core-level spectroscopy
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic
effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with …
effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with …
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 …
On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond
Approximate solutions to the ab initio electronic structure problem have been a focus of
theoretical and computational chemistry research for much of the past century, with the goal …
theoretical and computational chemistry research for much of the past century, with the goal …
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling
In photochemical processes, spin–orbit coupling plays a crucial role in determining the
outcome of the reaction. However, the exact treatment of the Dirac–Coulomb–Breit two …
outcome of the reaction. However, the exact treatment of the Dirac–Coulomb–Breit two …
Theoretical calculation of core-excited states along dissociative pathways beyond second-order perturbation theory
We extend the multireference driven similarity renormalization (MR-DSRG) method to
compute core-excited states by combining it with a GASSCF treatment of orbital relaxation …
compute core-excited states by combining it with a GASSCF treatment of orbital relaxation …
State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives
Spin–orbit coupling (SOC) is an important driving force in photochemistry. In this work, we
develop a perturbative spin–orbit coupling method within the linear response time …
develop a perturbative spin–orbit coupling method within the linear response time …
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 …