Related papers: Ab-initio variational wave functions for the time-…
In this work we investigate the functional differentiability of the time-dependent many-body wave function and of derived quantities with respect to time-dependent potentials. For properly chosen Banach spaces of potentials and wave…
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…
A method of solving the time-dependent Schr\"odinger equation is presented, in which a finite region of space is treated explicitly, with the boundary conditions for matching the wave-functions on to the rest of the system replaced by an…
The time-dependent Hartree and Hartree-Fock equations provide effective mean-field descriptions for the dynamics of large fermionic systems and play a fundamental role in many areas of physics. In this work, we rigorously derive the…
Based on the canonical Lang-Firsov transformation of the Hamiltonian we develop a very efficient quantum Monte Carlo algorithm for the Holstein model with one electron. Separation of the fermionic degrees of freedom by a reweighting of the…
We present and motivate an efficient way to include orbital dependent many--body correlations in trial wave function of real--space Quantum Monte Carlo methods for use in electronic structure calculations. We apply our new…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evolution. We focus on the temperature-dependent vibrational…
We present a variational method which uses a quartic exponential function as a trial wave-function to describe time-dependent quantum mechanical systems. We introduce a new physical variable $y$ which is appropriate to describe the shape of…
We show that Liouville-von Neumann approach to quantum mechanical systems, which demands the existence of invariant operators, reproduces the time-dependent variational Gaussian approximation. We find the effective action of the…
We propose an approximate solution of the time-dependent Schr\"odinger equation using the method of stationary states combined with a variational matrix method for finding the energies and eigenstates. We illustrate the effectiveness of the…
A time-dependent multiconfigurational self-consistent field theory is presented to describe the many-body dynamics of a gas of identical bosonic atoms confined to an external trapping potential at zero temperature from first principles. A…
We describe the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method for a system of interacting bosons. We provide the theory of the method and discuss its numerical implementation. The method provides a general…
The theoretical analysis of the Adiabatic Quantum Computation protocol presents several challenges resulting from the difficulty of simulating, with classical resources, the unitary dynamics of a large quantum device. We present here a…
We present a treatment of many-body Fermionic systems that facilitates an expression of the well-known quantities in a series expansion of the Planck's constant. The ensuing semiclassical result contains to a leading order of the response…
Quantum Monte Carlo (QMC) algorithms have long relied on Jastrow factors to incorporate dynamic correlation into trial wave functions. While Jastrow-type wave functions have been widely employed in real-space algorithms, they have seen…
In this paper, we solve quantum many-body problem by propagating ensembles of trajectories and guiding waves in physical space. We introduce the 'effective potential' correction within the recently proposed time-dependent quantum Monte…
We investigate a reformulation of the dynamics of interacting fermion systems in terms of a stochastic extension of Time Dependent Hartree-Fock equations. The noise is found from a path-integral representation of the evolution operator and…
The dynamics of time-dependent coupled oscillator model for the charged particle motion subjected to a time-dependent external magnetic field is investigated. We used canonical transformation approach for the classical treatment of the…
When combined with highly expressive ansatz functions such as neural quantum states, variational Monte Carlo (VMC) constitutes a versatile numerical approach to tackle the quantum many-body problem in and out of equilibrium. However, its…