Kayahan Saritas

Sudden jump in VMC and nan in DMC energies using Frontier

16

**Describe the bug** VMC energies and the variance suddenly jump for twists number 0 and 1. Although, they seem to recover for the both twists, the twist number 1 later...

Nexus: added capability to run self-consistent DFT+U+V in QE > 7.1

4

## Proposed changes QE has significantly updated hubbard input syntax in ver. => 7.1. This PR adds capability to run DFT+U and +V calculations using Nexus with QE=>7.1. In addition...

Sudden jump in binding energy with separation distance

11

**Describe the bug** Binding energy of 3x3x1 bilayer graphene jumps by 0.6 eV/atom, suddenly at interlayer separation of 5.0 A. This behavior is shown below for VMC (no jastrow, PBE...

Ion-ion energy convergence in quasi-2D systems

2

**Describe the bug** Reference ion-ion energy of a quasi-2D system (bilayer graphene 3x3x1 tiling at gamma) converges to an incorrect value for bilayer separation at 7 Angstroms. Due to the...

Reduced basis not found in allowed number of iterations

5

**Describe the bug** QMCPACK abruptly terminates 1-2 seconds after it starts producing the following error in the error stdout: `Reduced basis not found in allowed number of iterations. Check unit...

Inaccurate MPC energies

3

**Describe the bug** Using the legacy code, `physical=no` MPC in the hamiltonian produces total energy values that are several Ha higher than Ewald and the gap between the Ewald and...

[WIP] Nexus Wannier90 Interface

7

I wanted to share the progress on this in case somebody else is also working on it so that the effort is not duplicated. Here is the list of items...

[WIP] Nexus: Enhanced simulations with error handling, branching and looping

3

## Proposed changes This PR introduces new capabilities in Nexus for simulation error handling, branching, and looping workflows. The implementation adds `EnhancedSimulation` and `EnhancedProjectManager` classes that extend the existing simulation...