Related papers: Power series expansion method in tensor-optimized …
The increasing size and complexity of modern power systems have led to a high-dimensional mathematical model for transient stability studies, rendering full-scale simulations computationally burdensome. While dimensionality reduction is…
We present a novel scheme for nuclear structure calculations based on realistic nucleon-nucleon potentials. The essential ingredient is the explicit treatment of the dominant interaction-induced correlations by means of the Unitary…
Structure and reaction studies with a method of antisymmetrized molecular dynamics (AMD) were reviewed. Applications of time-independent and time-dependent versions of the AMD were described. In applications of time-independent AMD to…
Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated…
An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of…
Recently, we developed a mean-field-type framework which treats the correlation induced by the tensor force. To exploit the tensor correlation we introduce single-particle states with the parity and charge mixing. To make a total wave…
The method of Taylor series expansion is used to develop a numerical solution to the reactor point kinetics equations. It is shown that taking a first order expansion of the neutron density and precursor concentrations at each time step…
We develop a time-dependent variational Monte Carlo (t-VMC) method for quantum dynamics of strongly correlated electrons. The t-VMC method has been recently applied to bosonic systems and quantum spin systems. Here, we propose a…
The power corrections in the Operator Product Expansion (OPE) of QCD correlators can be viewed mathematically as an illustration of the transseries concept, which allows to recover a function from its asymptotic divergent expansion.…
The effect of tensor nucleon-nucleon correlations upon exclusive and semi-exclusive electronuclear reactions is studied. Differential cross sections for the semi-exclusive ^{16}O(e,e'p) and exclusive ^{16}O(e,e'pn) processes are computed by…
We introduce a new method to simulate the physics of rare events. The method, an extension of the Temperature Accelerated Molecular Dynamics, comes in use when the collective variables introduced to characterize the rare events are either…
A method is developed that allows analysis of quantum Monte Carlo simulations to identify errors in trial wave functions. The purpose of this method is to allow for the systematic improvement of variational wave functions by identifying…
We derive equations of motion for bivariational wave functions with orthogonal adaptive basis sets and specialize the formalism to the coupled cluster ansatz. The equations are related to the biorthogonal case in a transparent way, and…
This paper provides a rigorous derivation and analysis of accelerated optimization algorithms through the lens of High-Resolution Ordinary Differential Equations (ODEs). While classical Nesterov acceleration is well-understood via…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
The mathematical theory of integrable Painleve/Toda type systems sheds new light on the behavior of solutions to the Poisson-Boltzmann equation for the potential due to a long rod-like macroion. We investigate here the case of symmetric…
We present an improved formalism for quantum Monte Carlo calculations of energy derivatives and properties (e.g. the interatomic forces), with a multideterminant Jastrow-Slater function. As a function of the number $N_e$ of Slater…
This work introduces a methodology for the statistical mechanical analysis of polymeric chains under tension controlled by optical or magnetic tweezers at thermal equilibrium with an embedding fluid medium. The response of single bonds…