Related papers: Efficient Total Energy Calculations from Self-Ener…
A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a…
We address the issue of determining an effective two-body interaction for mean-field calculations of energies of many-body systems. We show that the effective interaction is proportional to the phase shift, and demonstrate this result in…
We explore the recently introduced $\eta$-ensemble approach to compute the free energy directly from \emph{ab initio} path integral Monte Carlo (PIMC) simulations [T.~Dornheim \emph{et al.}, arXiv:2407.01044] and apply it to the archetypal…
A new Monte Carlo algorithm for calculating polaron effective mass is proposed. It is based on the path-integral representation of a partial partition function with fixed total quasi-momentum. Phonon degrees of freedom are integrated out…
We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
In this paper, we investigate the electron self-energy and effective mass in a single heterostructure using Green-function method. Numerical calculations of the electron self-energy and effective mass for GaAs/AlAs heterostructure are…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…
In this paper we calculate kinetic, potential and full energy with three- and four-particle direct correlations taken into account at wide temperature region on the base of the density matrix of the interacting Bose-particles [I. O.…
The quasiparticle effective mass is a key quantity in the physics of electron gases, describing the renormalization of the electron mass due to electron-electron interactions. Two-dimensional electron gases are of fundamental importance in…
By using results of highly accurate computations of the total energies of a large number of few-electron atoms we construct a few interpolation formulas which can be used to approximate the total energies of bound atomic states. In our…
The interaction and exchange-correlation contributions to the ground-state energy of an arbitrary many-electron system can be obtained from a spherical average of the wavevector-dependent diagonal structure factor (SF). We model the…
As part of a new approach to calculating the total energy of a diatomic molecule (cluster), it is shown that in the first order of perturbation theory, the total energy of a triatomic cluster is equal to the sum of the total energies of the…
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…
We propose a new Monte Carlo algorithm for the free energy calculation based on configuration space sampling. We implement this algorithm for Ising model. Comparison with the exact free energy shows an excellent agreement. We analyse the…
We present an exact calculation of the single-electron energies and wave-functions for any bound state in a realistic Si-SiO2 spherical quantum dot, including the material dependence of the electron effective mass. The influence of dot…
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 carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…
The electron self-energy (self-mass) is calculated on the basis of the model of quantum field theory with maximal mass M, developed by V.G.Kadyshevsky et al. within the pseudo-Hermitian quantum electrodynamics in the second order of the…