42 citations · 159 across the 14 of their papers we have counts for
14 papers
Signature of Short-Range Order in Static Response of the Three-Dimensional Electron Gas
Muhammed H. Güneş, Yubo Yang, Vitaly Gorelov +4
The three-dimensional electron gas is a fundamental model in condensed matter physics and quantum chemistry, and the exchange-correlation energy derived from it serves as the start…
Unbiased Diffusion Monte Carlo for non local operators
Carlos Rodriguez Perez, Valerio Olevano, Francesco Sottile +1
We propose a new mathematically exact method for computing unbiased Diffusion Monte Carlo (DMC) estimates of non-local operators. We demonstrate that the current state-of- the-art…
Designing explicit functionals for the charge density in terms of a potential
Muhammed H. Güneş, Ayoub Aouina, Vitaly Gorelov +2
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron…
Electron charge dynamics and charge separation: A response theory approach
Lionel Lacombe, Lucia Reining, Vitaly Gorelov
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of li…
About carrier's self-trapping and dynamical Rashba splitting in the two-dimensional hybrid perovskite (BA)(MA)PbI
W. Qi, S. Ponzoni, G. Huitric +13
Time- and Angle-Resolved Photoelectron Spectroscopy (tr-ARPES) is employed to monitor photoexcited electrons in the two-dimensional hybrid perovskite (BA)(MA)PbI…
Exciton band structure of VO
Vitaly Gorelov, Lucia Reining, Matteo Gatti
Excitonic effects due to the correlation of electrons and holes in excited states of matter dominate the optical spectra of many interesting materials. They are usually studied in…
Neutral band gap of carbon by quantum Monte Carlo methods
V. Gorelov, Y. Yang, M. Ruggeri +3
We present a method of calculating the energy gap of a charge-neutral excitation using only ground-state calculations. We report Quantum Monte Carlo calculations of …
Robustness of electronic screening effects in electron spectroscopies: example of VO
Vitaly Gorelov, Lucia Reining, Walter R. L. Lambrecht +1
In bulk and low-dimensional extended systems, the screening of excitations by the electron cloud is a key feature governing spectroscopic properties. Widely used computational appr…
Delocalization of dark and bright excitons in flat-band materials and the optical properties of VO
Vitaly Gorelov, Lucia Reining, Martin Feneberg +4
The simplest picture of excitons in materials with atomic-like localization of electrons is that of Frenkel excitons, where electrons and holes stay close together, which is associ…
Electronic structure and optical properties of quantum crystals from first principles calculations in the Born-Oppenheimer approximation
Vitaly Gorelov, David M. Ceperley, Markus Holzmann +1
We develop a formalism to accurately account for the renormalization of electronic structure due to quantum and thermal nuclear motions within the Born-Oppenheimer approximation. W…
Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen
Vitaly Gorelov, David M. Ceperley, Markus Holzmann +1
Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the tran…
Electronic band gaps from Quantum Monte Carlo methods
Yubo Yang, Vitaly Gorelov, Carlo Pierleoni +2
We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical Quantum Monte Carlo simulations. We discuss the origin of…
Energy gap closure of crystalline molecular hydrogen with pressure
Vitaly Gorelov, Markus Holzmann, David M. Ceperley +1
We study the gap closure with pressure of crystalline molecular hydrogen. The gaps are obtained from grand-canonical Quantum Monte Carlo methods properly extended to quantum and th…
Benchmarking vdW-DF first principle predictions against Coupled Electron-Ion Monte Carlo for high pressure liquid hydrogen
Vitaly Gorelov, Carlo Pierleoni, David M. Ceperley
We report first principle results for nuclear structure and optical responses of high pressure liquid hydrogen along two isotherms in the region of molecular dissociation. We emplo…