Related papers: Rationale for the Extrapolation Procedure in Selec…
We propose deep parameter interpolation (DPI), a general-purpose method for transforming an existing deep neural network architecture into one that accepts an additional scalar input. Recent deep generative models, including diffusion…
We present a method for extrapolation of real-time dynamical correlation functions which can improve the capability of matrix product state methods to compute spectral functions. Unlike the widely used linear prediction method, which…
A general framework to describe a vast majority of biology-inspired systems is to model them as stochastic processes in which multiple couplings are in play at the same time. Molecular motors, chemical reaction networks, catalytic enzymes,…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
Ordinary differential equations are widely-used in the field of systems biology and chemical engineering to model chemical reaction networks. Numerous techniques have been developed to estimate parameters like rate constants, initial…
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for…
The low-temperature driven or thermally activated motion of several condensed matter systems is often modeled by the dynamics of interfaces (co-dimension-1 elastic manifolds) subject to a random potential. Two characteristic quantitative…
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation, a linear and a nonlinear one, coupled cluster methods…
An extrapolation method in shell model calculations with deformed basis is presented, which uses a scaling property of energy and energy variance for a series of systematically approximated wave functions to the true one. Such approximated…
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational wave function approximations can describe…
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further…
Within a general theoretical framework we study the effective, deformation-induced interaction between two colloidal particles trapped at a fluid interface in the regime of small deformations. In many studies, this interaction has been…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
Models for cross-sectional network data have become increasingly well-developed in recent decades, and are widely used. This has led to a growing interest in the connection between such cross-sectional models and the behavioral processes…
We present a novel theoretical scheme for orbital relaxation in configuration interaction singles (CIS) based on a perturbative treatment of its electronic Hessian, whose analytical derivation is also established in this work. The proposed…
Estimating the effective energy, $E_\text{eff}$ of a stationary probability distribution is a challenge for non-equilibrium steady states. Its solution could offer a novel framework for describing and analyzing non-equilibrium systems. In…
We propose the implementation of selective interactions of atom-motion subspaces in trapped ions. These interactions yield resonant exchange of population inside a selected subspace, leaving the others in a highly dispersive regime.…
The control of energy dissipation in non-spherical particle contact remains an unresolved problem. Unlike spherical contact, where the interaction reduces to a one-dimensional normal oscillator, both the effective inertia and the effective…
Effective interactions can be obtained from a renormalization group analysis in two complementary ways. One can either explicitly integrate out higher energy modes or impose given conditions at low energies for a cut-off theory. While the…
We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is…