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- Zhengji Zhao, Bastiaan J. Braams, Mituhiro Fukuda, Michael L. Overton, Jerome K. Percus
- The Journal of chemical physics
- 2004

The variational approach for electronic structure based on the two-body reduced density matrix is studied, incorporating two representability conditions beyond the previously used P, Q, and G conditions. The additional conditions (called T1 and T2 here) are implicit in the work of Erdahl [Int. J. Quantum Chem. 13, 697 (1978)] and extend the well-knownâ€¦ (More)

- Mituhiro Fukuda, Bastiaan J. Braams, +4 authors Zhengji Zhao
- Math. Program.
- 2007

Employing the variational approach having the two-body reduced density matrix (RDM) as variables to compute the ground state energies of atomic-molecular systems has been a long time dream in electronic structure theory in chemical physics/physical chemistry. Realization of the RDM approach has benefited greatly from recent developments in semidefiniteâ€¦ (More)

- Maho Nakata, Bastiaan J. Braams, +4 authors Zhengji Zhao
- The Journal of chemical physics
- 2008

The reduced density matrix (RDM) method, which is a variational calculation based on the second-order reduced density matrix, is applied to the ground state energies and the dipole moments for 57 different states of atoms, molecules, and to the ground state energies and the elements of 2-RDM for the Hubbard model. We explore the well-knownâ€¦ (More)

- Zhong Jin, Bastiaan J. Braams, Joel M Bowman
- The journal of physical chemistry. A
- 2006

A full-dimensional, ab initio based potential energy surface (PES) for CH(5)(+), which can describe dissociation is reported. The PES is a precise fit to 36173 coupled-cluster [CCSD(T)] calculations of electronic energies done using an aug-cc-pVTZ basis. The fit uses a polynomial basis that is invariant with respect to permutation of the five H atoms, andâ€¦ (More)

- Alexander Ryabtsev, Edward Kononov, Wan-Ãœ Lydia Tchang-Brillet, Jean-FranÃ§ois Wyart, Christophe Blaess, Bastiaan J. Braams
- 2015

The results obtained on the W VIII spectrum as well as on the isoelectronic spectra Lu V, Hf VI, Ta VII, and Re IX in the VUV wavelength region are summarized with emphasis on the main trends along the isoelectronic sequence. A total of 187 lines of W VIII in the region of 160â€“271 Ã… were accurately measured and identified, 98 levels were found, andâ€¦ (More)

- Alex J. Brown, Anne B McCoy, Bastiaan J. Braams, Zhong Jin, Joel M Bowman
- The Journal of chemical physics
- 2004

We report a full dimensional, ab initio based potential energy surface for CH(5) (+). The ab initio electronic energies and gradients are obtained in direct-dynamics calculations using second-order MÃ¸ller-Plesset perturbation theory with the correlation consistent polarized valence triple zeta basis. The potential energy and the dipole moment surfaces areâ€¦ (More)

- Xinchuan Huang, Bastiaan J. Braams, +4 authors Ad van der Avoird
- The Journal of chemical physics
- 2008

We report a new full-dimensional potential energy surface (PES) for the water dimer, based on fitting energies at roughly 30,000 configurations obtained with the coupled-cluster single and double, and perturbative treatment of triple excitations method using an augmented, correlation consistent, polarized triple zeta basis set. A global dipole momentâ€¦ (More)

- A. Robert Shank, Yimin Wang, Alexey L. Kaledin, Bastiaan J. Braams, Joel M Bowman
- The Journal of chemical physics
- 2009

We report three modifications to recent ab initio, full-dimensional potential energy surfaces (PESs) for the water dimer [X. Huang et al., J. Chem. Phys. 128, 034312 (2008)]. The first modification is a refit of ab initio electronic energies to produce an accurate dissociation energy D(e). The second modification adds replacing the water monomer componentâ€¦ (More)

- Yimin Wang, Stuart D. Carter, Bastiaan J. Braams, Joel M Bowman
- The Journal of chemical physics
- 2008

We report vibrational configuration interaction calculations of the monomer fundamentals of (H(2)O)(2), (D(2)O)(2), (H(2)O)(3), and (D(2)O)(3) using the code MULTIMODE and full dimensional ab initio-based global potential energies surfaces (PESs). For the dimer the HBB PES [Huang et al., J. Chem. Phys 128, 034312 (2008)] is used and for the trimer a newâ€¦ (More)

- Zhen Xie, Bastiaan J. Braams, Joel M Bowman
- The Journal of chemical physics
- 2005

An accurate global potential-energy surface (PES) is reported for H5(+) based on more than 100,000 CCSD(T)/aug-cc-pVTZ ab initio energies. This PES has full permutational symmetry with respect to interchange of H atoms and dissociates to H3(+) and H2. Ten known stationary points of H5(+) are characterized and compared to previous ab initio calculations.â€¦ (More)