Edward F Valeev
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Explore the profile of Edward F Valeev including associated specialties, affiliations and a list of published articles.
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81
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1013
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Recent Articles
1.
Teke N, Melekamburath A, Gaudel B, Valeev E
J Phys Chem A
. 2024 Oct;
128(45):9819-9828.
PMID: 39478319
To follow up on the unexpectedly good performance of several coupled-cluster models with approximate inclusion of 3-body clusters [Rishi, V.; Valeev, E. F. 2019, 151, 064102.] we performed a more...
2.
Slattery S, Yon J, Valeev E
J Chem Theory Comput
. 2024 Jul;
20(15):6652-6660.
PMID: 39083031
We revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn-Sham (KS) density functional theory functionals on simulation of small to medium-sized proteins...
3.
Yuwono S, Li R, Zhang T, Surjuse K, Valeev E, Li X, et al.
J Phys Chem A
. 2024 Jul;
128(31):6521-6539.
PMID: 39074123
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the...
4.
Asadchev A, Valeev E
J Chem Phys
. 2024 Jun;
160(24).
PMID: 38934632
We report an implementation of the McMurchie-Davidson (MD) algorithm for 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) with low and high angular momenta l and varying degrees...
5.
Zhang T, Banerjee S, Koulias L, Valeev E, DePrince 3rd A, Li X
J Phys Chem A
. 2024 Apr;
128(17):3408-3418.
PMID: 38651293
We present a relativistic equation-of-motion coupled-cluster with single and double excitation formalism within the exact two-component framework (X2C-EOM-CCSD), where both scalar relativistic effects and spin-orbit coupling are variationally included at...
6.
Slattery S, Surjuse K, Peterson C, Penchoff D, Valeev E
Phys Chem Chem Phys
. 2024 Feb;
26(8):6557-6573.
PMID: 38329140
We present an efficient quasi-Newton orbital solver optimized to reduce the number of gradient evaluations and other computational steps of comparable cost. The solver optimizes orthogonal orbitals by sequences of...
7.
Asadchev A, Valeev E
J Phys Chem A
. 2023 Dec;
127(51):10889-10895.
PMID: 38090753
We present a high-performance evaluation method for 4-center 2-particle integrals over Gaussian atomic orbitals with high angular momenta ( ≥ 4) and arbitrary contraction degrees on graphical processing units (GPUs)...
8.
Wang Y, Guo Y, Neese F, Valeev E, Li W, Li S
J Chem Theory Comput
. 2023 Nov;
19(22):8076-8089.
PMID: 37920973
In this article, we present a series of explicitly correlated local correlation methods developed under the cluster-in-molecule (CIM) framework, including explicitly correlated second-order Møller-Plesset perturbation (MP2), coupled-cluster singles and doubles...
9.
Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules
Valeev E, Harrison R, Holmes A, Peterson C, Penchoff D
J Chem Theory Comput
. 2023 Oct;
19(20):7230-7241.
PMID: 37791808
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for the evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of...
10.
Di Felice R, Mayes M, Richard R, Williams-Young D, Chan G, de Jong W, et al.
J Chem Theory Comput
. 2023 Sep;
19(20):7056-7076.
PMID: 37769271
The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory,...