Related papers: Constrained relativistic mean field approach with …
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art \textit{ab initio} theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete…
The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used…
Phenomenological calculations of the properties of dense matter, such as relativistic mean-field theories, represent a pathway to predicting the microscopic and macroscopic properties of neutron stars. However, such theories do not…
We consider particle-based stochastic reaction-drift-diffusion models where particles move via diffusion and drift induced by one- and two-body potential interactions. The dynamics of the particles are formulated as measure-valued…
Savichev's modified adiabatic approximation [Sov. Phys. JETP 73, 803 (1991)] is used to obtain a general form of a quantum-mechanical amplitude of ionization by a low-frequency laser field. The method possesses only one requirement that the…
The adiabatic approximation is a natural approach for the description of phenomena induced by low frequency laser radiation because the ratio of the laser frequency to the characteristic frequency of an atom or a molecule is a small…
We study the ground state properties, potential energy curves and potential energy surfaces of the superheavy nucleus $^{270}$Hs by using the multidimensionally-constrained relativistic mean-field model with the effective interaction…
In this work we show the advantages of using the Coulomb-hole plus screened-exchange (COHSEX) approach in the calculation of potential energy surfaces. In particular, we demonstrate that, unlike perturbative $GW$ and partial self-consistent…
Machine learning assisted modeling of the inter-atomic potential energy surface (PES) is revolutionizing the field of molecular simulation. With the accumulation of high-quality electronic structure data, a model that can be pretrained on…
The presence of corners in the computational domain, in general, reduces the regularity of solutions of parabolic problems and diminishes the convergence properties of the finite element approximation introducing a so-called "pollution…
The adiabatic regularization method was originally proposed by Parker and Fulling to renormalize the energy-momentum tensor of scalar fields in expanding universes. It can be extended to renormalize the electric current induced by quantized…
We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…
The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational…
We discuss a theoretical approach that employs machine learning potential energy surfaces (ML-PESs) in the nonadiabatic dynamics simulation of polyatomic systems by taking 6-aminopyrimidine as a typical example. The Zhu-Nakamura theory is…
We present an information-theoretic framework for solving global black-box optimization problems that also have black-box constraints. Of particular interest to us is to efficiently solve problems with decoupled constraints, in which…
The potential energy landscape (PEL) formalism is a tool within statistical mechanics that has been used in the past to calculate the equation of states (EOS) of classical rigid model liquids at low temperatures, where computer simulations…
The recent work [11] developed a general framework to show hypocoercivity for a stationary Gibbs state and allowed spatial degeneracy, confining potentials and boundary conditions. In this work, we show that the explicit energy approach in…
A Fortran program for the calculation of the ground state properties of axially deformed even-even nuclei in the relativistic framework is presented. In this relativistic mean field (RMF) approach a set of coupled differential equations…
The nuclear wobbling motion in the Lu region is studied by the microscopic cranked mean-field plus RPA method. The Woods-Saxon potential is used as a mean-field with a new parameterization which gives reliable description of rapidly…
In the circuit model of quantum computing, amplitude amplification techniques can be used to find solutions to NP-hard problems defined on $n$-bits in time $\text{poly}(n) 2^{n/2}$. In this work, we investigate whether such general…