相关论文: Dielectric Response of Periodic Systems from Quant…
We calculate the linear and non-linear susceptibilities of periodic longitudinal chains of hydrogen dimers with different bond-length alternations using a diffusion quantum Monte Carlo approach. These quantities are derived from the changes…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By…
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…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
We formulate a general, arbitrary-order stochastic response formalism within the Full Configuration Interaction Quantum Monte Carlo framework. This modified stochastic dynamic allows for the exact response properties of correlated…
A self-contained and tutorial presentation of the diffusion Monte Carlo method for determining the ground state energy and wave function of quantum systems is provided. First, the theoretical basis of the method is derived and then a…
The object of study of this thesis are dipolar systems in the quantum degenerate regime. In general, dealing with many-body systems and evaluating their properties requires to deal with the Schr\"odinger equation. In the present study we…
We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair correlation function, static structure factor, and momentum density of the ground state of the two-dimensional homogeneous electron gas. We…
We study one-dimensional (1D) and two-dimensional (2D) Helium atoms using a new time-dependent quantum Monte Carlo (TDQMC) method. The TDQMC method employs random walkers, with a separate guiding wave attached to each walker. The ground…
In a recent Letter we introduced Hellmann-Feynman operator sampling in diffusion Monte Carlo calculations. Here we derive, by evaluating the second derivative of the total energy, an efficient method for the calculation of the static…
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…
Here we study the dynamics of many-body quantum systems using time dependent quantum Monte Carlo method where the evolution is described by ensembles of particles and guide waves. The exponential-time scaling inherent to the quantum…
We examine the relation between the recently proposed time-dependent quantum Monte Carlo (TDQMC) method and the principles of stochastic quantization. In both TDQMC and stochastic quantization particle motion obeys stochastic guidance…
We present a method based on the Path Integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose…
Making and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications have recently become one of the most prominent and active fields that connects the communities of chemistry and quantum optics. Modeling of…
The diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantum energy states of H$_2^+$ confined into potential barriers of atomic dimensions (a model for these ions in solids). Special solutions are…