相关论文: Imaginary shift in CASPT2 nuclear gradient and der…
We present the formulation and implementation of an analytical gradient algorithm for extended multiconfiguration quasidegenerate perturbation theory (XMCQDPT2) with the resolvent-fitting approximation by Granovsky. This algorithm is…
We present a framework for discussing the cosmology of dark energy and dark matter based on two scalar degrees of freedom. An effective field theory of cosmological perturbations is employed. A unitary gauge choice renders the dark energy…
We use gauge-invariant cosmological perturbation theory to calculate the displacement field that sets the initial conditions for $N$-body simulations. Using first and second-order fully relativistic perturbation theory in the…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
This paper deals with the time evolution in the matter era of perturbations in Friedman-Lemaitre models with arbitrary density parameter $\Omega$, with either a zero cosmological constant, $\Lambda = 0$, or with a non-zero cosmological…
We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Quantum computers have been widely speculated to offer significant advantages in obtaining the ground state of difficult Hamiltonian in chemistry and physics. In this work, we first propose a Lyapunov control-inspired strategy to accelerate…
We present the extension of the effective field theory framework to the mildly non-linear scales. The effective field theory approach has been successfully applied to the late time cosmic acceleration phenomenon and it has been shown to be…
Recent progress in the description of the properties of hadronic atoms on the basis of non-relativistic effective Lagrangian approach and Chiral Perturbation Theory (ChPT) is reported. For the case of the pi(+)pi(-) atom decay, the problem…
This work presents the formalism and implementation of excited state nuclear forces within density functional linear response theory (TDDFT) using a plane wave basis set. An implicit differentiation technique is developed for computing…
We present a novel and remarkably simple formulation of degenerate higher-order scalar-tensor (DHOST) theories whose Lagrangian is quadratic in second derivatives of some scalar field. Using disformal transformations of the metric, we…
We present a new approach to computing the matter density power spectrum, from large linear scales to small highly nonlinear scales. Instead of explicitly computing a partial series of high-order diagrams, as in perturbative resummation…
In modern cosmology, the precision of the theoretical prediction is increasingly required. In cosmological $N$-body simulations, the effect of higher-order Lagrangian perturbation on the initial conditions appears in terms of statistical…
We develop in this paper an adaptive time-stepping approach for gradient flows with distinct treatments for conservative and non-conservative dynamics. For the non-conservative gradient flows in Lagrangian coordinates, we propose a modified…
On the smallest scales, three-dimensional large-scale structure surveys contain a wealth of cosmological information which cannot be trivially extracted due to the non-linear dynamical evolution of the density field. Lagrangian perturbation…
An analytical gradient theory for single-state N-electron valence state perturbation theory (NEVPT2), using both strongly contracted (SC) and partially contracted (PC) internal contraction schemes, is developed. We demonstrate the utility…
As a nuclear spin model of scalable quantum register, the one-dimensional chain of the magnetic atoms with nuclear spins 1/2 substituting the basic atoms in the plate of nuclear spin free easy-axis 3D antiferromagnet is considered. It is…
The multi-layer multi-configurational time-dependent Hartree (MCTDH) in optimized second quantization representation (oSQR) approach combines the tensor contraction scheme of the multi-layer MCTDH approach with the use of an optimized…
Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…