Related papers: Power series expansion method in tensor-optimized …
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
Studies of one-body density matrices (ODM) are performed in various correlation methods, such as the Jastrow method, the correlated basis function method, the Green's function method and the generator coordinate method aiming to extract the…
A novel data-driven method of modal analysis for complex flow dynamics, termed as reduced-order variational mode decomposition (RVMD), has been proposed, combining the idea of the separation of variables and a state-of-the-art nonstationary…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
The microscopic description of nuclear fission still remains a topic of intense basic research. Un- derstanding nuclear fission, apart from a theoretical point of view, is of practical importance for energy production and the transmutation…
We propose a sampling-based framework for finite-horizon trajectory and policy optimization under differentiable dynamics by casting controller design as inference. Specifically, we minimize a KL-regularized expected trajectory cost, which…
We study the characteristics of the tensor correlation in $^4$He using a shell model type method. We treat the tensor force explicitly by performing a configuration-mixing calculation in the $2p2h$ basis and include single-particle states…
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…
We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual…
We studied the role of the tensor interaction in He isotopes systematically on the basis of the tensor-optimized shell model (TOSM). We use a bare nucleon-nucleon interaction AV8 obtained from nucleon-nucleon scattering data. The…
The magneto-optical polarization rotation effect has prolific applications in various research areas spanning the scientific spectrum including space and interstellar research, nano-technology and material science, biomedical imaging, and…
Asymmetric behaviors of capacitance and charging dynamics in the cathode and anode are general for nanoporous supercapacitors. Understanding this behavior is essential for the optimal design of supercapacitors. Herein, we perform…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…
We report the implementation of a cost-effective approximation method within the framework of time-dependent optimized coupled-cluster (TD-OCC) method [J. Chem. Phys. 148, 051101 (2018)] for real-time simulations of intense laser-driven…
Cells and tissues are constantly exposed to various chemical and physical signals that intricately regulate various physiological and pathological processes. This study explores the integration of two biophysical methods, Traction Force…
The importance of the fourth and higher order terms in the Taylor series expansion of the energy of the isospin asymmetric nuclear matter in the study of the neutron star crust-core phase transition is investigated using the finite range…
Many natural and manmade dynamical systems that are modeled as large nonlinear multi-oscillator systems like power systems are hard to analyze. For such a system, we propose a nonlinear modal decoupling (NMD) approach inversely constructing…
A brief pedagogical overview of recent advances in tensor network state methods are presented that have the potential to broaden their scope of application radically for strongly correlated molecular systems. These include global fermionic…