Related papers: Fully analytic G$_0$W$_0$ nuclear gradients
The analytic gradient theory for both iterative and non-iterative coupled-cluster approximations that include connected quadruple excitations is presented. These methods include, in particular, CCSDT(Q), which is an analog of the well-known…
The newly published data on spin density matrix elements from the GlueX Collaboration, along with the previously released differential cross-section data from the CLAS Collaboration and the other two experiments for the $\gamma p \to \rho^0…
In this paper, the theory of the fractional singular Lagrangian systems is investigated with second order derivatives. The fractional quantization for these systems is examined using the WKB approximation. The Hamilton Jacobi treatment can…
The LHCb collaboration has studied various promising ways to determine the Unitarity Triangle angle $\gamma$. Three complementary methods will be considered. The potential of the $B \to DK^{(*)}$ decays has been studied by employing the…
The van der Waals coefficients for the alkali-metal atoms from Na to Fr interacting in their ground states, are calculated using relativistic ab initio methods. The accuracy of the calculations is estimated by also evaluating atomic static…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
Atomic nuclei are composite systems, and they may be dynamically excited during nuclear reactions. Such excitations are not only relevant to inelastic scattering but they also affect other reaction processes such as elastic scattering and…
Analytical gradients of potential energy surfaces play a central role in quantum chemistry, allowing for molecular geometry optimizations and molecular dynamics simulations. In strong coupling conditions, potential energy surfaces can…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
Breakup reactions are generally quite complicated, they involve nuclear and electromagnetic forces including interference effects. Coulomb dissociation is an especially simple and important mechanism since the perturbation due to the…
The potential for a precise measurement of the Unitarity Triangle angle $\gamma$ in future experiments from the decay $B^0 \to DK^{*0}$ is well-known. It has recently been suggested that the sensitivity can be significantly enhanced by…
Electric field-assisted chemistry has attracted much attention in recent years, particularly in the context of oriented external electric fields for controlling molecular structure and reactivity. Such fields have been explored in a wide…
The fragment yields from the multifragmentation of gold, lanthanum and krypton nuclei obtained by the EOS Collaboration are examined in terms of Fisher's droplet formalism modifed to account for Coulomb energy. The critical exponents sigma…
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of…
In a recent paper (J. Chem. Theory. Comput., 2017, 13, 180-190) we proposed the Truncated Conjugate Gradient (TCG) approach to compute the polarization energy and forces in polarizable molecular simulations. The method consists in…
The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging…
The construction of a general effective lagrangian consistent with the symmetries of QCD and intended for applications to finite-density systems is discussed. The low-energy structure of the composite nucleon is described within the theory…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
We develop a phase space path-integral approach for deriving the Lagrangian realization of the models defined by Hamiltonian reduction of the WZNW theory. We illustrate the uses of the approach by applying it to the models of non-Abelian…